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Aashees Awasthi - One of the best experts on this subject based on the ideXlab platform.
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study of parameter of nonlinearity in 2 Chloroethanol with 2 dimethylethanolamine 2 diethylethanolamine at different temperatures
Physica B-condensed Matter, 2017Co-Authors: Anjali Awasthi, Aashees AwasthiAbstract:Abstract The acoustic non-linearity parameter (B/A) for binary mixtures of 2-Chloroethanol with 2-dimethylethanolamine (2-DMAE) and 2-diethylethanolamine (2-DEAE) are evaluated using Tong Dong, Beyer and Beyer-Tong Dong coefficients at varying concentrations and temperatures ranging from 293.15 to 313.15 K. The nonlinearity parameter is used to calculate various molecular properties such as internal pressure, cohesive energy density, Van der waals’ constant, distance of closest approach, diffusion coefficient and rotational correlation time. Additionally, the intermediate quantities like temperature and pressure derivatives of sound velocity and phase shift parameter as a function of temperature are also deduced. The extent of intermolecular interactions, anharmonicity and structural configuration of the binaries under investigation are discussed in terms of excess non-linearity parameter (B/A) E .
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Study of parameter of nonlinearity in 2-Chloroethanol with 2-dimethylethanolamine/2-diethylethanolamine at different temperatures
Physica B-condensed Matter, 2017Co-Authors: Anjali Awasthi, Aashees AwasthiAbstract:Abstract The acoustic non-linearity parameter (B/A) for binary mixtures of 2-Chloroethanol with 2-dimethylethanolamine (2-DMAE) and 2-diethylethanolamine (2-DEAE) are evaluated using Tong Dong, Beyer and Beyer-Tong Dong coefficients at varying concentrations and temperatures ranging from 293.15 to 313.15 K. The nonlinearity parameter is used to calculate various molecular properties such as internal pressure, cohesive energy density, Van der waals’ constant, distance of closest approach, diffusion coefficient and rotational correlation time. Additionally, the intermediate quantities like temperature and pressure derivatives of sound velocity and phase shift parameter as a function of temperature are also deduced. The extent of intermolecular interactions, anharmonicity and structural configuration of the binaries under investigation are discussed in terms of excess non-linearity parameter (B/A) E .
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acoustic volumetric and spectroscopic properties of formamide n methylformamide 2 Chloroethanol at different temperatures
Physics and Chemistry of Liquids, 2014Co-Authors: Puneet Kumar Pandey, Anjali Awasthi, Aashees AwasthiAbstract:The ultrasonic velocity () and density () of ternary mixture of formamide (FA) + N-methylformamide (NMF) + 2-Chloroethanol (2-CletOH) have been measured at temperatures 298.15, 308.15 and 318.15 K, over the entire composition range. From the experimental values of ultrasonic velocity and density, adiabatic compressibility (), intermolecular free length (), molar sound velocity (), molar compressibility () and specific acoustic impedance () have been calculated. The excess values of ultrasonic velocity (), adiabatic compressibility () and molar volume () were also calculated. Further, the infrared spectra have been recorded at room temperature (298.15 K) and found to be useful for understanding the presence of extensive hydrogen bonding between oxygen atom of C=O group of FA and NMF molecules and hydrogen atom of the H–O group of 2-CletOH molecule in the present liquid mixture.
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Acoustic, volumetric and spectroscopic investigations in binary mixtures of formamide/N-methylformamide + 2-Chloroethanol at various temperatures
Journal of Molecular Liquids, 2013Co-Authors: Puneet Kumar Pandey, Anjali Awasthi, Aashees AwasthiAbstract:Abstract The ultrasonic velocity (u) and density (ρ) of binary liquid mixtures of formamide (FA) and N-methylformamide (NMF) with 2-Chloroethanol (2-CletOH) have been measured at temperatures 298.15, 308.15 and 318.15 K, over the entire composition range. From the experimental values of ultrasonic velocity and density, the various acoustical parameters have been evaluated. The excess values of ultrasonic velocity (uE), adiabatic compressibility (βSE) and molar volume (VmE) were also calculated. Further, the infrared spectra of both of the systems, FA + 2-CletOH and NMF + 2-CletOH, have been recorded at room temperature (298.15 K).
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acoustic volumetric and spectroscopic investigations in binary mixtures of formamide n methylformamide 2 Chloroethanol at various temperatures
Journal of Molecular Liquids, 2013Co-Authors: Puneet Kumar Pandey, Anjali Awasthi, Aashees AwasthiAbstract:Abstract The ultrasonic velocity (u) and density (ρ) of binary liquid mixtures of formamide (FA) and N-methylformamide (NMF) with 2-Chloroethanol (2-CletOH) have been measured at temperatures 298.15, 308.15 and 318.15 K, over the entire composition range. From the experimental values of ultrasonic velocity and density, the various acoustical parameters have been evaluated. The excess values of ultrasonic velocity (uE), adiabatic compressibility (βSE) and molar volume (VmE) were also calculated. Further, the infrared spectra of both of the systems, FA + 2-CletOH and NMF + 2-CletOH, have been recorded at room temperature (298.15 K).
Alessandra Varini - One of the best experts on this subject based on the ideXlab platform.
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dielectric characterization of binary solvents containing 1 2 dichloroethane and 2 Chloroethanol
Bulletin of the Chemical Society of Japan, 1995Co-Authors: Fulvio Corradini, Lorenzo Tassi, Andrea Marchetti, Mara Tagliazucchi, Alessandra VariniAbstract:Static dielectric constants (e) were determined for the 1,2-dichloroethane (DCE, 1)/2-Chloroethanol (CE, 2) binary solvent system at 19 temperatures ranging from −10 to +80 °C and in the whole composition range expressed by the mole fraction 0 ≤ X1 ≤ 1. The experimental values have been fitted to some equations that could be usefully employed for predictive e calculations. Furthermore, the excess mixing properties (eE) have been evaluated in order to point out the presence of solvent–cosolvent adducts in the binary mixtures mentioned above. The values of eE have been generally found to be negative and only slightly positive under a few experimental conditions in the CE rich-region, thus giving evidence of a close interaction network probably via hydrogen bonding as well as other interactions of every kind in this solvent system.
Anjali Awasthi - One of the best experts on this subject based on the ideXlab platform.
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study of parameter of nonlinearity in 2 Chloroethanol with 2 dimethylethanolamine 2 diethylethanolamine at different temperatures
Physica B-condensed Matter, 2017Co-Authors: Anjali Awasthi, Aashees AwasthiAbstract:Abstract The acoustic non-linearity parameter (B/A) for binary mixtures of 2-Chloroethanol with 2-dimethylethanolamine (2-DMAE) and 2-diethylethanolamine (2-DEAE) are evaluated using Tong Dong, Beyer and Beyer-Tong Dong coefficients at varying concentrations and temperatures ranging from 293.15 to 313.15 K. The nonlinearity parameter is used to calculate various molecular properties such as internal pressure, cohesive energy density, Van der waals’ constant, distance of closest approach, diffusion coefficient and rotational correlation time. Additionally, the intermediate quantities like temperature and pressure derivatives of sound velocity and phase shift parameter as a function of temperature are also deduced. The extent of intermolecular interactions, anharmonicity and structural configuration of the binaries under investigation are discussed in terms of excess non-linearity parameter (B/A) E .
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Study of parameter of nonlinearity in 2-Chloroethanol with 2-dimethylethanolamine/2-diethylethanolamine at different temperatures
Physica B-condensed Matter, 2017Co-Authors: Anjali Awasthi, Aashees AwasthiAbstract:Abstract The acoustic non-linearity parameter (B/A) for binary mixtures of 2-Chloroethanol with 2-dimethylethanolamine (2-DMAE) and 2-diethylethanolamine (2-DEAE) are evaluated using Tong Dong, Beyer and Beyer-Tong Dong coefficients at varying concentrations and temperatures ranging from 293.15 to 313.15 K. The nonlinearity parameter is used to calculate various molecular properties such as internal pressure, cohesive energy density, Van der waals’ constant, distance of closest approach, diffusion coefficient and rotational correlation time. Additionally, the intermediate quantities like temperature and pressure derivatives of sound velocity and phase shift parameter as a function of temperature are also deduced. The extent of intermolecular interactions, anharmonicity and structural configuration of the binaries under investigation are discussed in terms of excess non-linearity parameter (B/A) E .
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acoustic volumetric and spectroscopic properties of formamide n methylformamide 2 Chloroethanol at different temperatures
Physics and Chemistry of Liquids, 2014Co-Authors: Puneet Kumar Pandey, Anjali Awasthi, Aashees AwasthiAbstract:The ultrasonic velocity () and density () of ternary mixture of formamide (FA) + N-methylformamide (NMF) + 2-Chloroethanol (2-CletOH) have been measured at temperatures 298.15, 308.15 and 318.15 K, over the entire composition range. From the experimental values of ultrasonic velocity and density, adiabatic compressibility (), intermolecular free length (), molar sound velocity (), molar compressibility () and specific acoustic impedance () have been calculated. The excess values of ultrasonic velocity (), adiabatic compressibility () and molar volume () were also calculated. Further, the infrared spectra have been recorded at room temperature (298.15 K) and found to be useful for understanding the presence of extensive hydrogen bonding between oxygen atom of C=O group of FA and NMF molecules and hydrogen atom of the H–O group of 2-CletOH molecule in the present liquid mixture.
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Acoustic, volumetric and spectroscopic investigations in binary mixtures of formamide/N-methylformamide + 2-Chloroethanol at various temperatures
Journal of Molecular Liquids, 2013Co-Authors: Puneet Kumar Pandey, Anjali Awasthi, Aashees AwasthiAbstract:Abstract The ultrasonic velocity (u) and density (ρ) of binary liquid mixtures of formamide (FA) and N-methylformamide (NMF) with 2-Chloroethanol (2-CletOH) have been measured at temperatures 298.15, 308.15 and 318.15 K, over the entire composition range. From the experimental values of ultrasonic velocity and density, the various acoustical parameters have been evaluated. The excess values of ultrasonic velocity (uE), adiabatic compressibility (βSE) and molar volume (VmE) were also calculated. Further, the infrared spectra of both of the systems, FA + 2-CletOH and NMF + 2-CletOH, have been recorded at room temperature (298.15 K).
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acoustic volumetric and spectroscopic investigations in binary mixtures of formamide n methylformamide 2 Chloroethanol at various temperatures
Journal of Molecular Liquids, 2013Co-Authors: Puneet Kumar Pandey, Anjali Awasthi, Aashees AwasthiAbstract:Abstract The ultrasonic velocity (u) and density (ρ) of binary liquid mixtures of formamide (FA) and N-methylformamide (NMF) with 2-Chloroethanol (2-CletOH) have been measured at temperatures 298.15, 308.15 and 318.15 K, over the entire composition range. From the experimental values of ultrasonic velocity and density, the various acoustical parameters have been evaluated. The excess values of ultrasonic velocity (uE), adiabatic compressibility (βSE) and molar volume (VmE) were also calculated. Further, the infrared spectra of both of the systems, FA + 2-CletOH and NMF + 2-CletOH, have been recorded at room temperature (298.15 K).
Andrea Marchetti - One of the best experts on this subject based on the ideXlab platform.
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Temperature and composition dependence of the refractive indices of the 2-Chloroethanol + 2-methoxyethanol binary mixtures.
Annali Di Chimica, 2002Co-Authors: Marina Cocchi, Laura Pigani, Renato Seeber, Lorenzo Tassi, Alessandro Ulrici, M. Vignali, Chiara Zanardi, Matteo Manfredini, Andrea Marchetti, Paolo ZanniniAbstract:: Measurements of the refractive index n for the binary mixtures 2-Chloroethanol + 2-methoxyethanol in the 0 < or = t/degree C < or = 70 temperature range have been carried out with the purpose of checking the capability of empirical models to express physical quantity as a function of temperature and volume fraction, both separately and together, i.e., in a two independent variables expression. Furthermore, the experimental data have been used to calculate excess properties such as the excess refractive index, the excess molar refraction, and the excess Kirkwood parameter delta g over the whole composition range. The quantities obtained have been discussed and interpreted in terms of the type and nature of the specific intermolecular interactions between the components.
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temperature and composition dependence of the refractive indices of the 2 Chloroethanol 2 methoxyethanol binary mixtures
Annali Di Chimica, 2002Co-Authors: Marina Cocchi, Laura Pigani, Renato Seeber, Lorenzo Tassi, Alessandro Ulrici, M. Vignali, Chiara Zanardi, Matteo Manfredini, Andrea Marchetti, Paolo ZanniniAbstract:Measurements of the refractive index n for the binary mixtures 2-Chloroethanol + 2-methoxyethanol in the 0 < or = t/degree C < or = 70 temperature range have been carried out with the purpose of checking the capability of empirical models to express physical quantity as a function of temperature and volume fraction, both separately and together, i.e., in a two independent variables expression. Furthermore, the experimental data have been used to calculate excess properties such as the excess refractive index, the excess molar refraction, and the excess Kirkwood parameter delta g over the whole composition range. The quantities obtained have been discussed and interpreted in terms of the type and nature of the specific intermolecular interactions between the components.
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Refractive indices of binary mixtures of (1,2-dichloroethane + 2-Chloroethanol) at various temperatures
The Journal of Chemical Thermodynamics, 1999Co-Authors: Andrea Marchetti, Lorenzo Tassi, Alessandro Ulrici, Gabriele Vaccari, Gavino SannaAbstract:Abstract Measurements of the refractive index n D of (1,2-dichloroethane + 2-Chloroethanol) in the temperature range 273.15 K ≤ T ≤ 343.15 K have been carried out for the purpose of checking the suitability of some empirical models of the type n D = n ( T ), n = n ( x i ), and n = n ( T , x i ) for the correlation and interpolation of experimental data to cover existing gaps. Furthermore, the experimental data have been used to calculate excess properties such as Δ n D , R E , and the excess Kirkwood parameter Δ g over the entire composition range. The results obtained have been discussed and interpreted in terms of the type and nature of the specific intermolecular interactions between the components.
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refractive indices of binary mixtures of 1 2 dichloroethane 2 Chloroethanol at various temperatures
The Journal of Chemical Thermodynamics, 1999Co-Authors: Andrea Marchetti, Lorenzo Tassi, Alessandro Ulrici, Gabriele Vaccari, Gavino SannaAbstract:Abstract Measurements of the refractive index n D of (1,2-dichloroethane + 2-Chloroethanol) in the temperature range 273.15 K ≤ T ≤ 343.15 K have been carried out for the purpose of checking the suitability of some empirical models of the type n D = n ( T ), n = n ( x i ), and n = n ( T , x i ) for the correlation and interpolation of experimental data to cover existing gaps. Furthermore, the experimental data have been used to calculate excess properties such as Δ n D , R E , and the excess Kirkwood parameter Δ g over the entire composition range. The results obtained have been discussed and interpreted in terms of the type and nature of the specific intermolecular interactions between the components.
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dielectric characterization of binary solvents containing 1 2 dichloroethane and 2 Chloroethanol
Bulletin of the Chemical Society of Japan, 1995Co-Authors: Fulvio Corradini, Lorenzo Tassi, Andrea Marchetti, Mara Tagliazucchi, Alessandra VariniAbstract:Static dielectric constants (e) were determined for the 1,2-dichloroethane (DCE, 1)/2-Chloroethanol (CE, 2) binary solvent system at 19 temperatures ranging from −10 to +80 °C and in the whole composition range expressed by the mole fraction 0 ≤ X1 ≤ 1. The experimental values have been fitted to some equations that could be usefully employed for predictive e calculations. Furthermore, the excess mixing properties (eE) have been evaluated in order to point out the presence of solvent–cosolvent adducts in the binary mixtures mentioned above. The values of eE have been generally found to be negative and only slightly positive under a few experimental conditions in the CE rich-region, thus giving evidence of a close interaction network probably via hydrogen bonding as well as other interactions of every kind in this solvent system.
Paul L. Raston - One of the best experts on this subject based on the ideXlab platform.
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Far-Infrared Synchrotron Spectroscopy and Quantum Chemical Calculations of the Potentially Important Interstellar Molecule, 2-Chloroethanol.
Journal of Physical Chemistry A, 2019Co-Authors: Rebekah M. Soliday, Hayley Bunn, Isaiah Sumner, Paul L. RastonAbstract:The high brightness of the Australian synchrotron allowed for detailed spectra to be collected at high resolution (0.00096 cm–1) in the vicinity of the a/b/c-type ν19 band of 2-Chloroethanol, which involves O–H torsional motion about the C–O bond. A rovibrational analysis was performed for both chlorine isotopologues in the ν19 fundamental (centered at ∼344 cm–1) which involved the assignment of 7153 lines (J ≤ 90, Ka ≤ 41). A global fit to these lines in addition to 119 microwave lines (J ≤ 29, Ka ≤ 11) led to the determination of spectroscopic constants up to the sextic level in both the ground and excited states using Watson’s A-reduction Hamiltonian. The constants agree well with those calculated at the anharmonic MP2/cc-pVTZ level and allow for spectroscopically accurate predictions of rotational transitions in the ground vibrational state to be made over a broad range of rotational energies (TR < 1000 K). We explored the role that 2-Chloroethanol might play in interstellar molecular clouds by perfor...
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far infrared synchrotron spectroscopy and quantum chemical calculations of the potentially important interstellar molecule 2 Chloroethanol
Journal of Physical Chemistry A, 2019Co-Authors: Rebekah M. Soliday, Hayley Bunn, Isaiah Sumner, Paul L. RastonAbstract:The high brightness of the Australian synchrotron allowed for detailed spectra to be collected at high resolution (0.00096 cm-1) in the vicinity of the a/ b/ c-type ν19 band of 2-Chloroethanol, which involves O-H torsional motion about the C-O bond. A rovibrational analysis was performed for both chlorine isotopologues in the ν19 fundamental (centered at ∼344 cm-1) which involved the assignment of 7153 lines ( J ≤ 90, K a ≤ 41). A global fit to these lines in addition to 119 microwave lines ( J ≤ 29, K a ≤ 11) led to the determination of spectroscopic constants up to the sextic level in both the ground and excited states using Watson's A-reduction Hamiltonian. The constants agree well with those calculated at the anharmonic MP2/cc-pVTZ level and allow for spectroscopically accurate predictions of rotational transitions in the ground vibrational state to be made over a broad range of rotational energies ( TR < 1000 K). We explored the role that 2-Chloroethanol might play in interstellar molecular clouds by performing calculations on the substitution reaction between HCl and ethylene glycol, and the addition reaction between HCl and oxirane, all of which have been observed in Sagittarius B2(N) and are expected to play important roles in the chemistry that occurs on the icy mantles of interstellar dust grains. While both reactions have relatively high activation barriers, the HCl + oxirane reaction was found be much more exothermic; further calculations on it indicate that a water-like environment significantly reduces the barrier while slightly increasing its exothermicity. These results suggest that 2-Chloroethanol could be efficiently produced from the cosmic ray bombardment of common interstellar ices.
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Far-Infrared Synchrotron Spectroscopy and Quantum Chemical Calculations of the Potentially Important Interstellar Molecule, 2‑Chloroethanol
2019Co-Authors: Rebekah M. Soliday, Hayley Bunn, Isaiah Sumner, Paul L. RastonAbstract:The high brightness of the Australian synchrotron allowed for detailed spectra to be collected at high resolution (0.00096 cm–1) in the vicinity of the a/b/c-type ν19 band of 2-Chloroethanol, which involves O–H torsional motion about the C–O bond. A rovibrational analysis was performed for both chlorine isotopologues in the ν19 fundamental (centered at ∼344 cm–1) which involved the assignment of 7153 lines (J ≤ 90, Ka ≤ 41). A global fit to these lines in addition to 119 microwave lines (J ≤ 29, Ka ≤ 11) led to the determination of spectroscopic constants up to the sextic level in both the ground and excited states using Watson’s A-reduction Hamiltonian. The constants agree well with those calculated at the anharmonic MP2/cc-pVTZ level and allow for spectroscopically accurate predictions of rotational transitions in the ground vibrational state to be made over a broad range of rotational energies (TR < 1000 K). We explored the role that 2-Chloroethanol might play in interstellar molecular clouds by performing calculations on the substitution reaction between HCl and ethylene glycol, and the addition reaction between HCl and oxirane, all of which have been observed in Sagittarius B2(N) and are expected to play important roles in the chemistry that occurs on the icy mantles of interstellar dust grains. While both reactions have relatively high activation barriers, the HCl + oxirane reaction was found be much more exothermic; further calculations on it indicate that a water-like environment significantly reduces the barrier while slightly increasing its exothermicity. These results suggest that 2-Chloroethanol could be efficiently produced from the cosmic ray bombardment of common interstellar ices
