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Chun-sheng Zhou - One of the best experts on this subject based on the ideXlab platform.
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Crystal structure and thermodynamic properties of the coordination compound calcium D-gluconate Ca[D-C6H11O7]2(s)
Journal of Molecular Structure, 2021Co-Authors: Guo-chun Zhang, Yu-pu Liu, Yu-xia Kong, Chun-sheng ZhouAbstract:Abstract The coordination compound calcium D-gluconate, Ca[D-C6H11O7]2(s), was synthesized and characterized by chemical analysis, elemental analysis, and X-ray crystallography. Single crystal X-ray diffraction technique revealed that the compound was formed by two D-gluconate anions and one calcium (II) cation. And the D-gluconate anion had a curved chain configuration with an intramolecular bond. The compound exhibited an outstanding chelate property of D-gluconate anions to calcium (II) cations, and the calcium (II) cation was eight-coordinated and chelated by four D-gluconate anions. The lattice potential energy and Ionic Volume of the anion were calculated to be 1434.05 kJ⋅mol−1 and 0.4211 nm3 from crystallographic data. In accordance with famous Hess law, a reasonable thermochemical cycle was designed and the standard molar enthalpy of formation of Ca[D-C6H11O7]2(s) was calculated as Δ s H m [Ca[D-C6H11O7]2, s] = -(3545.19 ± 1.07) kJ⋅mol−1 by use of an isoperibol solution-reaction calorimeter. Furthermore, molar heat capacities of the compound were measured using a Quantum Design Physical Properties Measurement System (PPMS) with specific heat option within the temperature range from (1.9–300) K. The heat capacities of the compound increased with the temperature and no thermal anomaly was found in the whole temperature region. The experimental data was fitted to a function of the absolute temperature T with a series of theoretical and empirical models for the proper temperature ranges. The values of standard thermodynamic function, C p , m o /J⋅K−1⋅mol−1, Δ 0 T H m o /kJ⋅mol−1, Δ 0 T S m o /J⋅K−1⋅mol−1, and Δ o T G m o / T /J⋅K−1⋅mol−1 (= Δ 0 T S m o - Δ 0 T H m o /T) from T = (0–300) K was calculated based on the fitting results. The standard molar heat capacity, entropy and enthalpy of the compound at T = 298.15 K and 0.1 MPa was determined to be C p , m o = (493.20 ± 2.70) J·K−1 mol−1, H m o = (75934 ± 805) J·mol−1, S m o = (471.55 ± 2.78) J·K−1 mol−1, and G m o / T = - (64658 ± 808) J·K−1⋅mol−1, respectively.
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Thermochemical Properties of the Dissolution of Rubidium d -Gluconate Rb[ d -C 6 H 11 O 7 ] 2 (s) in Aqueous Solutions
Journal of Solution Chemistry, 2018Co-Authors: Yu-pu Liu, Yu-xia Kong, Chun-sheng Zhou, Sheng-li GaoAbstract:A novel coordination compound rubidium d-gluconate Rb[d-C6H11O7](s) has been synthesized and characterized by chemical analysis, elemental analysis, and X-ray diffraction. Single-crystal X-ray analysis reveals that the crystal is monoclinic with space group P21 and Z = 2. Also, the d-gluconate anion in Rb[d-C6H11O7](s) has a bent-chain conformation, in which the carbon atoms of the anion form two approximate planes. The compound exhibits an obvious chelation of the d-gluconate anions to the rubidum(I) cation and the cation is seven-coordinated to all seven oxygen atoms. The lattice potential energy and Ionic Volume of the anion d-\( {\text{C}}_{ 6} {\text{H}}_{ 1 1} {\text{O}}_{7}^{ - } \) were obtained to be UPOT = 484.23 kJ·mol−1 and V− = 0.2004 nm3 from crystallographic data. Molar enthalpies of dissolution of Rb[d-C6H11O7](s) in double-distilled water at various molalities were measured by use of an isoperibol solution–reaction calorimeter at T = 298.15 K. According to Pitzer’s electrolyte solution model, the molar enthalpy of dissolution of the title compound at infinite dilution was determined to be \( \Delta_{\text{s}} H_{\text{m}}^{\infty } = (29.76 \pm 0.72){\text{ kJ}}{\cdot}{\text{mol}}^{ - 1} \). The values of the apparent relative molar enthalpies (\( ^{\phi } L_{{}} \)) of the title compound and relative partial molar enthalpies (\( \bar{L}_{2} \) and \( \bar{L}_{1} \)) of the solute and the solvent at different concentrations were derived from the experimental enthalpies of dissolution of the compound. Furthermore, the molar enthalpy of hydration of the anion d-\( {\text{C}}_{ 6} {\text{H}}_{ 1 1} {\text{O}}_{7}^{ - } \) was calculated to be ΔH− = − (166.4 ± 2.7) kJ·mol−1 by use of a thermochemical cycle.
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Crystal structure and chemical thermodynamic properties of potassium d -gluconate K( d -C 6 H 11 O 7 )(s)
Journal of Thermal Analysis and Calorimetry, 2017Co-Authors: Yu-han Zhang, Yu-pu Liu, Yu-xia Kong, Chun-sheng ZhouAbstract:An important coordination compound potassium d-gluconate K[d-C6H11O7](s) has been synthesized by liquid phase method. The chemical component and crystal structure of the important compound are characterized by chemical analysis, elemental analysis, and X-ray crystallography. Single-crystal X-ray analysis reveals that the compound exhibits the chelate property of d-gluconate anions to K+ cations, a six-membered chelate ring is formed by the coordination of K+ with O2 of carboxylate and O4 of hydroxyl in a d-gluconate, and one cation is coordinated to six d-gluconate anions. The lattice potential energy and Ionic Volume of the anion [d-C6H11O7]− are obtained from crystallographic data. In accordance with Hess’ law, a reasonable thermochemical cycle is designed according to the practical synthesis reaction of the compound and the standard molar enthalpy of formation of the compound is calculated to be −(1754.17 ± 0.19) kJ mol−1 as an important physical quantity in chemical thermodynamics by an isoperibol solution–reaction calorimeter. Molar enthalpies of dissolution of the compound at various molalities are measured at T = 298.15 K in the double-distilled water. According to Pitzer’s electrolyte solution theory, molar enthalpy of dissolution of the title compound at infinite dilution is calculated to be \(\Delta_{\text{s}} H_{\text{m}}^{\infty }\) = (27.92 ± 0.21) kJ mol−1. In terms of the above value, the standard molar enthalpy of formation of the anion [d-C6H11O7]− in the aqueous solution is determined to be = −(1473.87 ± 0.28) kJ mol−1. The values of relative apparent molar enthalpies (Φ L) and relative partial molar enthalpies of the solvent (\(\bar{L}_{1}\)) and the compound (\(\bar{L}_{2}\)) at different concentrations m/(mol kg−1) are derived from the experimental values of the enthalpies of dissolution of the compound.
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Crystal structure and thermodynamic properties of sodium d-gluconate Na[d-C6H11O7](s)
Journal of Thermal Analysis and Calorimetry, 2017Co-Authors: Yu-han Zhang, Yu-pu Liu, Yu-xia Kong, Chun-sheng ZhouAbstract:The sodium d-gluconate Na[d-C6H11O7](s) has been synthesized and characterized by elemental analysis and X-ray crystallography. X-ray single-crystal analysis reveals that the compound exhibits an obvious chelate property of d-gluconate anions to sodium cation, and the latter is coordinated to six d-gluconate anions. The lattice potential energy of the compound and Ionic Volume of the d-gluconate anion are obtained from crystallographic data. In accordance with law of Hess, a reasonable thermochemical cycle is designed and the standard molar enthalpy of formation of the compound Na[d-C6H11O7](s) is determined to be −(1472.68 ± 0.48) kJ mol−1 by use of an isoperibol solution-reaction calorimeter. Molar enthalpies of dissolution of Na[d-C6H11O7](s) at various molalities are measured at T = 298.15 K in the double-distilled water. According to Pitzer’s electrolyte solution theory, molar enthalpy of dissolution of the title compound at infinite dilution is determined to be (23.783 ± 0.128) kJ mol−1.
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Crystal structure and thermochemical properties of potassium pyruvate C3H3O3K(s)
Journal of Thermal Analysis and Calorimetry, 2016Co-Authors: Yu-han Zhang, Yu-xia Kong, Chun-sheng ZhouAbstract:One important compound potassium pyruvate C3H3O3K(s) is synthesized and characterized by chemical analysis, elemental analysis, and X-ray crystallography. X-ray single-crystal structural analysis reveals that the compound is formed by one CH3COCOO− anion and one metal cation K+. An obvious feature of the crystal structure of the compound is the formation of the five-membered chelate ring, and it is good for the stability of the compound in structure. The lattice potential energy of the compound and Ionic Volume of the anion CH3COCOO− are obtained from crystallographic data. The lattice potential energy is determined to be: UPOT[C3H3O3K(s)] = 567.7 kJ mol−1. The V− (the Volume of the anion CH3COCOO−) is estimated to be 0.088 nm3. Molar enthalpies of dissolution of the compound at various molalities in the double-distilled water are measured by use of an isoperibol solution-reaction calorimeter at 298.15 K. According to Pitzer’s electrolyte solution theory, molar enthalpy of dissolution of C3H3O3K(s) at infinite dilution is derived to be 22.9 kJ mol−1. The values of relative apparent molar enthalpies (ΦL), relative partial molar enthalpies (\( \bar{L}_{2} \)) of the compound, and relative partial molar enthalpies (\( \bar{L}_{1} \)) of the solvent (water) at different concentrations m/(mol kg−1) are derived from the experimental values of the enthalpies of dissolution of the compound. Finally, the molar enthalpy of hydration of the anion CH3COCOO−(g) is calculated to be −227.8 kJ mol−1 by the design of the thermochemical cycle.
Yu-han Zhang - One of the best experts on this subject based on the ideXlab platform.
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Crystal structure and chemical thermodynamic properties of potassium d -gluconate K( d -C 6 H 11 O 7 )(s)
Journal of Thermal Analysis and Calorimetry, 2017Co-Authors: Yu-han Zhang, Yu-pu Liu, Yu-xia Kong, Chun-sheng ZhouAbstract:An important coordination compound potassium d-gluconate K[d-C6H11O7](s) has been synthesized by liquid phase method. The chemical component and crystal structure of the important compound are characterized by chemical analysis, elemental analysis, and X-ray crystallography. Single-crystal X-ray analysis reveals that the compound exhibits the chelate property of d-gluconate anions to K+ cations, a six-membered chelate ring is formed by the coordination of K+ with O2 of carboxylate and O4 of hydroxyl in a d-gluconate, and one cation is coordinated to six d-gluconate anions. The lattice potential energy and Ionic Volume of the anion [d-C6H11O7]− are obtained from crystallographic data. In accordance with Hess’ law, a reasonable thermochemical cycle is designed according to the practical synthesis reaction of the compound and the standard molar enthalpy of formation of the compound is calculated to be −(1754.17 ± 0.19) kJ mol−1 as an important physical quantity in chemical thermodynamics by an isoperibol solution–reaction calorimeter. Molar enthalpies of dissolution of the compound at various molalities are measured at T = 298.15 K in the double-distilled water. According to Pitzer’s electrolyte solution theory, molar enthalpy of dissolution of the title compound at infinite dilution is calculated to be \(\Delta_{\text{s}} H_{\text{m}}^{\infty }\) = (27.92 ± 0.21) kJ mol−1. In terms of the above value, the standard molar enthalpy of formation of the anion [d-C6H11O7]− in the aqueous solution is determined to be = −(1473.87 ± 0.28) kJ mol−1. The values of relative apparent molar enthalpies (Φ L) and relative partial molar enthalpies of the solvent (\(\bar{L}_{1}\)) and the compound (\(\bar{L}_{2}\)) at different concentrations m/(mol kg−1) are derived from the experimental values of the enthalpies of dissolution of the compound.
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Crystal structure and thermodynamic properties of sodium d-gluconate Na[d-C6H11O7](s)
Journal of Thermal Analysis and Calorimetry, 2017Co-Authors: Yu-han Zhang, Yu-pu Liu, Yu-xia Kong, Chun-sheng ZhouAbstract:The sodium d-gluconate Na[d-C6H11O7](s) has been synthesized and characterized by elemental analysis and X-ray crystallography. X-ray single-crystal analysis reveals that the compound exhibits an obvious chelate property of d-gluconate anions to sodium cation, and the latter is coordinated to six d-gluconate anions. The lattice potential energy of the compound and Ionic Volume of the d-gluconate anion are obtained from crystallographic data. In accordance with law of Hess, a reasonable thermochemical cycle is designed and the standard molar enthalpy of formation of the compound Na[d-C6H11O7](s) is determined to be −(1472.68 ± 0.48) kJ mol−1 by use of an isoperibol solution-reaction calorimeter. Molar enthalpies of dissolution of Na[d-C6H11O7](s) at various molalities are measured at T = 298.15 K in the double-distilled water. According to Pitzer’s electrolyte solution theory, molar enthalpy of dissolution of the title compound at infinite dilution is determined to be (23.783 ± 0.128) kJ mol−1.
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Crystal structure and thermochemical properties of potassium pyruvate C3H3O3K(s)
Journal of Thermal Analysis and Calorimetry, 2016Co-Authors: Yu-han Zhang, Yu-xia Kong, Chun-sheng ZhouAbstract:One important compound potassium pyruvate C3H3O3K(s) is synthesized and characterized by chemical analysis, elemental analysis, and X-ray crystallography. X-ray single-crystal structural analysis reveals that the compound is formed by one CH3COCOO− anion and one metal cation K+. An obvious feature of the crystal structure of the compound is the formation of the five-membered chelate ring, and it is good for the stability of the compound in structure. The lattice potential energy of the compound and Ionic Volume of the anion CH3COCOO− are obtained from crystallographic data. The lattice potential energy is determined to be: UPOT[C3H3O3K(s)] = 567.7 kJ mol−1. The V− (the Volume of the anion CH3COCOO−) is estimated to be 0.088 nm3. Molar enthalpies of dissolution of the compound at various molalities in the double-distilled water are measured by use of an isoperibol solution-reaction calorimeter at 298.15 K. According to Pitzer’s electrolyte solution theory, molar enthalpy of dissolution of C3H3O3K(s) at infinite dilution is derived to be 22.9 kJ mol−1. The values of relative apparent molar enthalpies (ΦL), relative partial molar enthalpies (\( \bar{L}_{2} \)) of the compound, and relative partial molar enthalpies (\( \bar{L}_{1} \)) of the solvent (water) at different concentrations m/(mol kg−1) are derived from the experimental values of the enthalpies of dissolution of the compound. Finally, the molar enthalpy of hydration of the anion CH3COCOO−(g) is calculated to be −227.8 kJ mol−1 by the design of the thermochemical cycle.
Yu-xia Kong - One of the best experts on this subject based on the ideXlab platform.
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Crystal structure and thermodynamic properties of the coordination compound calcium D-gluconate Ca[D-C6H11O7]2(s)
Journal of Molecular Structure, 2021Co-Authors: Guo-chun Zhang, Yu-pu Liu, Yu-xia Kong, Chun-sheng ZhouAbstract:Abstract The coordination compound calcium D-gluconate, Ca[D-C6H11O7]2(s), was synthesized and characterized by chemical analysis, elemental analysis, and X-ray crystallography. Single crystal X-ray diffraction technique revealed that the compound was formed by two D-gluconate anions and one calcium (II) cation. And the D-gluconate anion had a curved chain configuration with an intramolecular bond. The compound exhibited an outstanding chelate property of D-gluconate anions to calcium (II) cations, and the calcium (II) cation was eight-coordinated and chelated by four D-gluconate anions. The lattice potential energy and Ionic Volume of the anion were calculated to be 1434.05 kJ⋅mol−1 and 0.4211 nm3 from crystallographic data. In accordance with famous Hess law, a reasonable thermochemical cycle was designed and the standard molar enthalpy of formation of Ca[D-C6H11O7]2(s) was calculated as Δ s H m [Ca[D-C6H11O7]2, s] = -(3545.19 ± 1.07) kJ⋅mol−1 by use of an isoperibol solution-reaction calorimeter. Furthermore, molar heat capacities of the compound were measured using a Quantum Design Physical Properties Measurement System (PPMS) with specific heat option within the temperature range from (1.9–300) K. The heat capacities of the compound increased with the temperature and no thermal anomaly was found in the whole temperature region. The experimental data was fitted to a function of the absolute temperature T with a series of theoretical and empirical models for the proper temperature ranges. The values of standard thermodynamic function, C p , m o /J⋅K−1⋅mol−1, Δ 0 T H m o /kJ⋅mol−1, Δ 0 T S m o /J⋅K−1⋅mol−1, and Δ o T G m o / T /J⋅K−1⋅mol−1 (= Δ 0 T S m o - Δ 0 T H m o /T) from T = (0–300) K was calculated based on the fitting results. The standard molar heat capacity, entropy and enthalpy of the compound at T = 298.15 K and 0.1 MPa was determined to be C p , m o = (493.20 ± 2.70) J·K−1 mol−1, H m o = (75934 ± 805) J·mol−1, S m o = (471.55 ± 2.78) J·K−1 mol−1, and G m o / T = - (64658 ± 808) J·K−1⋅mol−1, respectively.
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Thermochemical Properties of the Dissolution of Rubidium d -Gluconate Rb[ d -C 6 H 11 O 7 ] 2 (s) in Aqueous Solutions
Journal of Solution Chemistry, 2018Co-Authors: Yu-pu Liu, Yu-xia Kong, Chun-sheng Zhou, Sheng-li GaoAbstract:A novel coordination compound rubidium d-gluconate Rb[d-C6H11O7](s) has been synthesized and characterized by chemical analysis, elemental analysis, and X-ray diffraction. Single-crystal X-ray analysis reveals that the crystal is monoclinic with space group P21 and Z = 2. Also, the d-gluconate anion in Rb[d-C6H11O7](s) has a bent-chain conformation, in which the carbon atoms of the anion form two approximate planes. The compound exhibits an obvious chelation of the d-gluconate anions to the rubidum(I) cation and the cation is seven-coordinated to all seven oxygen atoms. The lattice potential energy and Ionic Volume of the anion d-\( {\text{C}}_{ 6} {\text{H}}_{ 1 1} {\text{O}}_{7}^{ - } \) were obtained to be UPOT = 484.23 kJ·mol−1 and V− = 0.2004 nm3 from crystallographic data. Molar enthalpies of dissolution of Rb[d-C6H11O7](s) in double-distilled water at various molalities were measured by use of an isoperibol solution–reaction calorimeter at T = 298.15 K. According to Pitzer’s electrolyte solution model, the molar enthalpy of dissolution of the title compound at infinite dilution was determined to be \( \Delta_{\text{s}} H_{\text{m}}^{\infty } = (29.76 \pm 0.72){\text{ kJ}}{\cdot}{\text{mol}}^{ - 1} \). The values of the apparent relative molar enthalpies (\( ^{\phi } L_{{}} \)) of the title compound and relative partial molar enthalpies (\( \bar{L}_{2} \) and \( \bar{L}_{1} \)) of the solute and the solvent at different concentrations were derived from the experimental enthalpies of dissolution of the compound. Furthermore, the molar enthalpy of hydration of the anion d-\( {\text{C}}_{ 6} {\text{H}}_{ 1 1} {\text{O}}_{7}^{ - } \) was calculated to be ΔH− = − (166.4 ± 2.7) kJ·mol−1 by use of a thermochemical cycle.
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Crystal structure and chemical thermodynamic properties of potassium d -gluconate K( d -C 6 H 11 O 7 )(s)
Journal of Thermal Analysis and Calorimetry, 2017Co-Authors: Yu-han Zhang, Yu-pu Liu, Yu-xia Kong, Chun-sheng ZhouAbstract:An important coordination compound potassium d-gluconate K[d-C6H11O7](s) has been synthesized by liquid phase method. The chemical component and crystal structure of the important compound are characterized by chemical analysis, elemental analysis, and X-ray crystallography. Single-crystal X-ray analysis reveals that the compound exhibits the chelate property of d-gluconate anions to K+ cations, a six-membered chelate ring is formed by the coordination of K+ with O2 of carboxylate and O4 of hydroxyl in a d-gluconate, and one cation is coordinated to six d-gluconate anions. The lattice potential energy and Ionic Volume of the anion [d-C6H11O7]− are obtained from crystallographic data. In accordance with Hess’ law, a reasonable thermochemical cycle is designed according to the practical synthesis reaction of the compound and the standard molar enthalpy of formation of the compound is calculated to be −(1754.17 ± 0.19) kJ mol−1 as an important physical quantity in chemical thermodynamics by an isoperibol solution–reaction calorimeter. Molar enthalpies of dissolution of the compound at various molalities are measured at T = 298.15 K in the double-distilled water. According to Pitzer’s electrolyte solution theory, molar enthalpy of dissolution of the title compound at infinite dilution is calculated to be \(\Delta_{\text{s}} H_{\text{m}}^{\infty }\) = (27.92 ± 0.21) kJ mol−1. In terms of the above value, the standard molar enthalpy of formation of the anion [d-C6H11O7]− in the aqueous solution is determined to be = −(1473.87 ± 0.28) kJ mol−1. The values of relative apparent molar enthalpies (Φ L) and relative partial molar enthalpies of the solvent (\(\bar{L}_{1}\)) and the compound (\(\bar{L}_{2}\)) at different concentrations m/(mol kg−1) are derived from the experimental values of the enthalpies of dissolution of the compound.
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Crystal structure and thermodynamic properties of sodium d-gluconate Na[d-C6H11O7](s)
Journal of Thermal Analysis and Calorimetry, 2017Co-Authors: Yu-han Zhang, Yu-pu Liu, Yu-xia Kong, Chun-sheng ZhouAbstract:The sodium d-gluconate Na[d-C6H11O7](s) has been synthesized and characterized by elemental analysis and X-ray crystallography. X-ray single-crystal analysis reveals that the compound exhibits an obvious chelate property of d-gluconate anions to sodium cation, and the latter is coordinated to six d-gluconate anions. The lattice potential energy of the compound and Ionic Volume of the d-gluconate anion are obtained from crystallographic data. In accordance with law of Hess, a reasonable thermochemical cycle is designed and the standard molar enthalpy of formation of the compound Na[d-C6H11O7](s) is determined to be −(1472.68 ± 0.48) kJ mol−1 by use of an isoperibol solution-reaction calorimeter. Molar enthalpies of dissolution of Na[d-C6H11O7](s) at various molalities are measured at T = 298.15 K in the double-distilled water. According to Pitzer’s electrolyte solution theory, molar enthalpy of dissolution of the title compound at infinite dilution is determined to be (23.783 ± 0.128) kJ mol−1.
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Crystal structure and thermochemical properties of potassium pyruvate C3H3O3K(s)
Journal of Thermal Analysis and Calorimetry, 2016Co-Authors: Yu-han Zhang, Yu-xia Kong, Chun-sheng ZhouAbstract:One important compound potassium pyruvate C3H3O3K(s) is synthesized and characterized by chemical analysis, elemental analysis, and X-ray crystallography. X-ray single-crystal structural analysis reveals that the compound is formed by one CH3COCOO− anion and one metal cation K+. An obvious feature of the crystal structure of the compound is the formation of the five-membered chelate ring, and it is good for the stability of the compound in structure. The lattice potential energy of the compound and Ionic Volume of the anion CH3COCOO− are obtained from crystallographic data. The lattice potential energy is determined to be: UPOT[C3H3O3K(s)] = 567.7 kJ mol−1. The V− (the Volume of the anion CH3COCOO−) is estimated to be 0.088 nm3. Molar enthalpies of dissolution of the compound at various molalities in the double-distilled water are measured by use of an isoperibol solution-reaction calorimeter at 298.15 K. According to Pitzer’s electrolyte solution theory, molar enthalpy of dissolution of C3H3O3K(s) at infinite dilution is derived to be 22.9 kJ mol−1. The values of relative apparent molar enthalpies (ΦL), relative partial molar enthalpies (\( \bar{L}_{2} \)) of the compound, and relative partial molar enthalpies (\( \bar{L}_{1} \)) of the solvent (water) at different concentrations m/(mol kg−1) are derived from the experimental values of the enthalpies of dissolution of the compound. Finally, the molar enthalpy of hydration of the anion CH3COCOO−(g) is calculated to be −227.8 kJ mol−1 by the design of the thermochemical cycle.
Yu-pu Liu - One of the best experts on this subject based on the ideXlab platform.
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Crystal structure and thermodynamic properties of the coordination compound calcium D-gluconate Ca[D-C6H11O7]2(s)
Journal of Molecular Structure, 2021Co-Authors: Guo-chun Zhang, Yu-pu Liu, Yu-xia Kong, Chun-sheng ZhouAbstract:Abstract The coordination compound calcium D-gluconate, Ca[D-C6H11O7]2(s), was synthesized and characterized by chemical analysis, elemental analysis, and X-ray crystallography. Single crystal X-ray diffraction technique revealed that the compound was formed by two D-gluconate anions and one calcium (II) cation. And the D-gluconate anion had a curved chain configuration with an intramolecular bond. The compound exhibited an outstanding chelate property of D-gluconate anions to calcium (II) cations, and the calcium (II) cation was eight-coordinated and chelated by four D-gluconate anions. The lattice potential energy and Ionic Volume of the anion were calculated to be 1434.05 kJ⋅mol−1 and 0.4211 nm3 from crystallographic data. In accordance with famous Hess law, a reasonable thermochemical cycle was designed and the standard molar enthalpy of formation of Ca[D-C6H11O7]2(s) was calculated as Δ s H m [Ca[D-C6H11O7]2, s] = -(3545.19 ± 1.07) kJ⋅mol−1 by use of an isoperibol solution-reaction calorimeter. Furthermore, molar heat capacities of the compound were measured using a Quantum Design Physical Properties Measurement System (PPMS) with specific heat option within the temperature range from (1.9–300) K. The heat capacities of the compound increased with the temperature and no thermal anomaly was found in the whole temperature region. The experimental data was fitted to a function of the absolute temperature T with a series of theoretical and empirical models for the proper temperature ranges. The values of standard thermodynamic function, C p , m o /J⋅K−1⋅mol−1, Δ 0 T H m o /kJ⋅mol−1, Δ 0 T S m o /J⋅K−1⋅mol−1, and Δ o T G m o / T /J⋅K−1⋅mol−1 (= Δ 0 T S m o - Δ 0 T H m o /T) from T = (0–300) K was calculated based on the fitting results. The standard molar heat capacity, entropy and enthalpy of the compound at T = 298.15 K and 0.1 MPa was determined to be C p , m o = (493.20 ± 2.70) J·K−1 mol−1, H m o = (75934 ± 805) J·mol−1, S m o = (471.55 ± 2.78) J·K−1 mol−1, and G m o / T = - (64658 ± 808) J·K−1⋅mol−1, respectively.
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Thermochemical Properties of the Dissolution of Rubidium d -Gluconate Rb[ d -C 6 H 11 O 7 ] 2 (s) in Aqueous Solutions
Journal of Solution Chemistry, 2018Co-Authors: Yu-pu Liu, Yu-xia Kong, Chun-sheng Zhou, Sheng-li GaoAbstract:A novel coordination compound rubidium d-gluconate Rb[d-C6H11O7](s) has been synthesized and characterized by chemical analysis, elemental analysis, and X-ray diffraction. Single-crystal X-ray analysis reveals that the crystal is monoclinic with space group P21 and Z = 2. Also, the d-gluconate anion in Rb[d-C6H11O7](s) has a bent-chain conformation, in which the carbon atoms of the anion form two approximate planes. The compound exhibits an obvious chelation of the d-gluconate anions to the rubidum(I) cation and the cation is seven-coordinated to all seven oxygen atoms. The lattice potential energy and Ionic Volume of the anion d-\( {\text{C}}_{ 6} {\text{H}}_{ 1 1} {\text{O}}_{7}^{ - } \) were obtained to be UPOT = 484.23 kJ·mol−1 and V− = 0.2004 nm3 from crystallographic data. Molar enthalpies of dissolution of Rb[d-C6H11O7](s) in double-distilled water at various molalities were measured by use of an isoperibol solution–reaction calorimeter at T = 298.15 K. According to Pitzer’s electrolyte solution model, the molar enthalpy of dissolution of the title compound at infinite dilution was determined to be \( \Delta_{\text{s}} H_{\text{m}}^{\infty } = (29.76 \pm 0.72){\text{ kJ}}{\cdot}{\text{mol}}^{ - 1} \). The values of the apparent relative molar enthalpies (\( ^{\phi } L_{{}} \)) of the title compound and relative partial molar enthalpies (\( \bar{L}_{2} \) and \( \bar{L}_{1} \)) of the solute and the solvent at different concentrations were derived from the experimental enthalpies of dissolution of the compound. Furthermore, the molar enthalpy of hydration of the anion d-\( {\text{C}}_{ 6} {\text{H}}_{ 1 1} {\text{O}}_{7}^{ - } \) was calculated to be ΔH− = − (166.4 ± 2.7) kJ·mol−1 by use of a thermochemical cycle.
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Crystal structure and chemical thermodynamic properties of potassium d -gluconate K( d -C 6 H 11 O 7 )(s)
Journal of Thermal Analysis and Calorimetry, 2017Co-Authors: Yu-han Zhang, Yu-pu Liu, Yu-xia Kong, Chun-sheng ZhouAbstract:An important coordination compound potassium d-gluconate K[d-C6H11O7](s) has been synthesized by liquid phase method. The chemical component and crystal structure of the important compound are characterized by chemical analysis, elemental analysis, and X-ray crystallography. Single-crystal X-ray analysis reveals that the compound exhibits the chelate property of d-gluconate anions to K+ cations, a six-membered chelate ring is formed by the coordination of K+ with O2 of carboxylate and O4 of hydroxyl in a d-gluconate, and one cation is coordinated to six d-gluconate anions. The lattice potential energy and Ionic Volume of the anion [d-C6H11O7]− are obtained from crystallographic data. In accordance with Hess’ law, a reasonable thermochemical cycle is designed according to the practical synthesis reaction of the compound and the standard molar enthalpy of formation of the compound is calculated to be −(1754.17 ± 0.19) kJ mol−1 as an important physical quantity in chemical thermodynamics by an isoperibol solution–reaction calorimeter. Molar enthalpies of dissolution of the compound at various molalities are measured at T = 298.15 K in the double-distilled water. According to Pitzer’s electrolyte solution theory, molar enthalpy of dissolution of the title compound at infinite dilution is calculated to be \(\Delta_{\text{s}} H_{\text{m}}^{\infty }\) = (27.92 ± 0.21) kJ mol−1. In terms of the above value, the standard molar enthalpy of formation of the anion [d-C6H11O7]− in the aqueous solution is determined to be = −(1473.87 ± 0.28) kJ mol−1. The values of relative apparent molar enthalpies (Φ L) and relative partial molar enthalpies of the solvent (\(\bar{L}_{1}\)) and the compound (\(\bar{L}_{2}\)) at different concentrations m/(mol kg−1) are derived from the experimental values of the enthalpies of dissolution of the compound.
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Crystal structure and thermodynamic properties of sodium d-gluconate Na[d-C6H11O7](s)
Journal of Thermal Analysis and Calorimetry, 2017Co-Authors: Yu-han Zhang, Yu-pu Liu, Yu-xia Kong, Chun-sheng ZhouAbstract:The sodium d-gluconate Na[d-C6H11O7](s) has been synthesized and characterized by elemental analysis and X-ray crystallography. X-ray single-crystal analysis reveals that the compound exhibits an obvious chelate property of d-gluconate anions to sodium cation, and the latter is coordinated to six d-gluconate anions. The lattice potential energy of the compound and Ionic Volume of the d-gluconate anion are obtained from crystallographic data. In accordance with law of Hess, a reasonable thermochemical cycle is designed and the standard molar enthalpy of formation of the compound Na[d-C6H11O7](s) is determined to be −(1472.68 ± 0.48) kJ mol−1 by use of an isoperibol solution-reaction calorimeter. Molar enthalpies of dissolution of Na[d-C6H11O7](s) at various molalities are measured at T = 298.15 K in the double-distilled water. According to Pitzer’s electrolyte solution theory, molar enthalpy of dissolution of the title compound at infinite dilution is determined to be (23.783 ± 0.128) kJ mol−1.
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Crystal structure, lattice potential energy, and thermochemical properties of a novel compound barium d-gluconate tetrahydrate
The Journal of Chemical Thermodynamics, 2014Co-Authors: Wen-wen Zhong, Yu-pu Liu, Jian-min DouAbstract:Abstract A novel compound barium d -gluconate tetrahydrate, Ba[ d -C6H11O7]2 · 4H2O, is synthesized and characterized by chemical analysis, elemental analysis, and X-ray crystallography. Single-crystal X-ray analysis reveals that the compound is formed by two d -gluconate anions, one barium (II) cation and four crystal water molecules. The compound exhibits an outstanding chelate property of d -gluconate anions to barium (II) cations, and the barium (II) cation is ten-coordinated and chelated by six d -gluconate anions. The molecules of the compound are further linked by intermolecular Ba O and O H⋯O interactions to form a 3D supramolecular architecture. The lattice potential energy and Ionic Volume of the anion are obtained from crystallographic data. In accordance with Hess’ law, a reasonable thermochemical cycle is designed and the standard molar enthalpy of formation of Ba[ d -C6H11O7]2 · 4H2O(s) is calculated as Δ s H m [Ba[ d -C6H11O7]2 · 4H2O, s] = −(4712.85 ± 1.06) kJ · mol−1 by use of an isoperibol solution-reaction calorimeter. Molar enthalpies of dissolution of Ba[ d -C6H11O7]2 · 4H2O(s) at various molalities are measured at T = 298.15 K in the double-distilled water. According to the Pitzer theory, the molar enthalpy of dissolution of the title compound at infinite dilution is calculated to be Δ s H m ∞ = (49.901 ± 1.212) kJ · mol−1. The values of relative apparent molar enthalpies (appH), relative partial molar enthalpies of the solvent ( H ¯ 1) and the compound ( H ¯ 2) at different molalities m/(mol · kg−1) are derived from the experimental values of the enthalpies of dissolution of the compound.
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Influence of Counterion Structure on Conductivity of Polymerized Ionic Liquids
ACS Macro Letters, 2019Co-Authors: Jordan R. Keith, Nathan Rebello, Benjamin J. Cowen, Venkat GanesanAbstract:We performed long-time all-atom molecular dynamics simulations of catIonic polymerized Ionic liquids with eight mobile counterions, systematically varying size and shape to probe their influence on the decoupling of conductivity from polymer segmental dynamics. We demonstrated rigorous identification of the dilatometric glass-transition temperature (Tg) for polymerized Ionic liquids using an all-atom force field. Polymer segmental relaxation rates are presumed to be consistent for different materials at the same glass-transition-normalized temperature (Tg/T), allowing us to extract a relative order of decoupling by examining conductivity at the same Tg/T. Size, or Ionic Volume, cannot fully explain decoupling trends, but within certain geometric and chemical-specific classes, small ions generally show a higher degree of decoupling. This size effect is not universal and appears to be overcome when structural results reveal substantial coordination delocalization. We also reveal a universal inverse correlat...
