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Gang Feng - One of the best experts on this subject based on the ideXlab platform.
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The preferred conformation of the tetrafluoro-1,3-dithietane⋯Isopropylamine complex as revealed by rotational spectroscopy
Physical chemistry chemical physics : PCCP, 2020Co-Authors: Yan Jin, Gang FengAbstract:The 1 : 1 intermolecular complex formed between tetrafluoro-1,3-dithietane and Isopropylamine has been studied in a supersonic-jet using Fourier transform microwave spectroscopy. Two isomers, in which the Isopropylamine monomer adopts the gauche or trans conformation, were experimentally observed. Isomer formed by gauche Isopropylamine has a higher population than that formed by trans with a relative ratio of 3 : 2, contrary to the relative stability of the Isopropylamine monomer. In both isomers, the two moieties are linked through a dominant S⋯N chalcogen bond and cooperative secondary interactions. Natural bond orbital theory analysis confirms that the S⋯N interaction formed by gauche Isopropylamine is 3.4 kJ mol−1 stronger than that formed by the trans conformer. Symmetry-adapted perturbation theory energy decomposition analysis points out that the intermolecular interactions in the complex are dominated by electrostatics and remarkable charge transfer in the complexation.
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the preferred conformation of the tetrafluoro 1 3 dithietane Isopropylamine complex as revealed by rotational spectroscopy
Physical Chemistry Chemical Physics, 2020Co-Authors: Yan Jin, Gang FengAbstract:The 1 : 1 intermolecular complex formed between tetrafluoro-1,3-dithietane and Isopropylamine has been studied in a supersonic-jet using Fourier transform microwave spectroscopy. Two isomers, in which the Isopropylamine monomer adopts the gauche or trans conformation, were experimentally observed. Isomer formed by gauche Isopropylamine has a higher population than that formed by trans with a relative ratio of 3 : 2, contrary to the relative stability of the Isopropylamine monomer. In both isomers, the two moieties are linked through a dominant S⋯N chalcogen bond and cooperative secondary interactions. Natural bond orbital theory analysis confirms that the S⋯N interaction formed by gauche Isopropylamine is 3.4 kJ mol−1 stronger than that formed by the trans conformer. Symmetry-adapted perturbation theory energy decomposition analysis points out that the intermolecular interactions in the complex are dominated by electrostatics and remarkable charge transfer in the complexation.
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Structure and C⋯N tetrel-bonding of the Isopropylamine–CO2 complex studied by microwave spectroscopy and theoretical calculations
Physical chemistry chemical physics : PCCP, 2020Co-Authors: Jiaqi Zhang, Qian Gou, Gang FengAbstract:Tetrel-bonding emerges as a promising type of non-covalent interaction showing potential applications in molecular recognition and supramolecular chemistry. However, the molecular level characterization and interpretation of tetrel-bonds are still far from being satisfactory. In the present work, accurate structural and energetic information on the tetrel-bonds formed between CO2 and aliphatic amines is explored by means of high resolution rotational spectroscopy combined with quantum chemical calculations. The rotational spectrum of the Isopropylamine-CO2 complex was investigated supersonic expansion. Two most stable isomers were observed, in which the Isopropylamine moiety adopts trans and gauche forms, respectively. The relative abundance ratio of the two detected isomers was estimated to be NI/NII ≈ 5/1. The rotational spectra of the four 13C and one 15N mono-substituted isotopologues of the most stable isomer were also recorded and assigned, leading to an accurate determination of the backbone structure. The two moieties in both isomers are connected through a dominant CN tetrel-bond and enhanced by one or two weak C-HO hydrogen bonds. Natural bond orbital and quantum theory of atoms in molecules methods were utilized to quantitatively understand the characteristics of the non-covalent interactions. Symmetry-adapted perturbation theory analysis suggests that the electrostatic and dispersion interactions play a dominant role in stabilizing the titled complex.
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structure and c n tetrel bonding of the Isopropylamine co2 complex studied by microwave spectroscopy and theoretical calculations
Physical Chemistry Chemical Physics, 2020Co-Authors: Jiaqi Zhang, Qian Gou, Gang FengAbstract:Tetrel-bonding emerges as a promising type of non-covalent interaction showing potential applications in molecular recognition and supramolecular chemistry. However, the molecular level characterization and interpretation of tetrel-bonds are still far from being satisfactory. In the present work, accurate structural and energetic information on the tetrel-bonds formed between CO2 and aliphatic amines is explored by means of high resolution rotational spectroscopy combined with quantum chemical calculations. The rotational spectrum of the Isopropylamine–CO2 complex was investigated supersonic expansion. Two most stable isomers were observed, in which the Isopropylamine moiety adopts trans and gauche forms, respectively. The relative abundance ratio of the two detected isomers was estimated to be NI/NII ≈ 5/1. The rotational spectra of the four 13C and one 15N mono-substituted isotopologues of the most stable isomer were also recorded and assigned, leading to an accurate determination of the backbone structure. The two moieties in both isomers are connected through a dominant C⋯N tetrel-bond and enhanced by one or two weak C–H⋯O hydrogen bonds. Natural bond orbital and quantum theory of atoms in molecules methods were utilized to quantitatively understand the characteristics of the non-covalent interactions. Symmetry-adapted perturbation theory analysis suggests that the electrostatic and dispersion interactions play a dominant role in stabilizing the titled complex.
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Rich Collection of n-Propylamine and Isopropylamine Conformers: Rotational Fingerprints and State-of-the-Art Quantum Chemical Investigation
The journal of physical chemistry. A, 2020Co-Authors: Mattia Melosso, Gang Feng, Alessio Melli, Lorenzo Spada, Yang Zheng, Junhua Chen, Qian Gou, Luca DoreAbstract:The conformational isomerism of Isopropylamine and n-propylamine has been investigated by means of an integrated strategy combining high-level quantum-chemical calculations and high-resolution rotational spectroscopy. The equilibrium structures (and thus equilibrium rotational constants) as well as relative energies of all conformers have been computed using the so-called "cheap" composite scheme, which combines the coupled-cluster methodology with second-order Møller-Plesset perturbation theory for extrapolation to the complete basis set. Methods rooted in the density functional theory have been instead employed for computing spectroscopic parameters and for accounting for vibrational effects. Guided by quantum-chemical predictions, the rotational spectra of Isopropylamine and n-propylamine have been investigated between 2 and 400 GHz with Fourier transform microwave and frequency-modulation millimeter/submillimeter spectrometers. Spectral assignments confirmed the presence of several conformers with comparable stability and pointed out possible Coriolis resonance effects between some of them.
Lixin Zhou - One of the best experts on this subject based on the ideXlab platform.
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Computational study on the mechanisms of action of the potential anticancer drug trans-Isopropylaminedimethylaminedichloroplatinum (trans-IPADMADP) and its cis isomer with DNA purine bases
Inorganica Chimica Acta, 2011Co-Authors: Lixin ZhouAbstract:Abstract The monofunctional and bifunctional bindings of the potential anticancer drug trans -Isopropylaminedimethylaminedichloroplatinum ( trans -IPADMADP) and its cis isomer to purine base in DNA are explored by using density functional theory and IEF-PCM solvation models. The computed lowest free energy barrier in the aqueous solution is 14.0/11.6 kcal/mol (from trans -Pt-chloroaqua complex to trans -/ cis -monoadduct) for guanine(G), and 11.7/13.3 kcal/mol (from trans -Pt-chloroaqua complex to trans -/ cis -monoadduct) for adenine(A). Our calculations demonstrate that the trans reactant complexes (or isolated reactants) can generate trans - or cis -monoadducts via similar trigonal bipyramidal transition state structures, suggesting that the monoadducts can subsequently close to form the bifunctional intrastrand Pt–DNA adducts and simultaneously distort DNA in the similar way as cisplatin. Our calculations show that Pt(Isopropylamine)(dimethylamine)G 2 2+ head-to-head path has the lowest free energy of activation at 17.6 kcal/mol, closely followed by the Pt(Isopropylamine)(dimethylamine)GA 2+ head-to-head path at 19.6 kcal/mol when the monofunctional cis -Pt-G complex serves as the reactant; while the Pt(Isopropylamine)(dimethylamine)G 2 2+ head-to-tail adduct has the lowest barrier of 20.5 kcal/mol, closely followed by the Pt(Isopropylamine)(dimethylamine)GA 2+ head-to-tail adduct at 23.0 kcal/mol if the monofunctional trans -Pt-G complex is the reactant. The calculated relatively lower activation energy barrier than that of cisplatin theoretically confirm that trans -[PtCl 2 (Isopropylamine)(dimethylamine)] is a potential anticancer drug as described by experiment.
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Theoretical analysis on the transition state of the anticancer drug trans-[PtCl2(Isopropylamine)2] and its cis isomer binding to DNA purine bases.
The journal of physical chemistry. B, 2009Co-Authors: Lixin ZhouAbstract:The first and second substitution reactions between hydrolyzed trans/cis-[PtCl(2)(Isopropylamine)(2)], trans/cis-[Pt(Isopropylamine)(2)Cl(H(2)O)](+), and trans/cis- [Pt(Isopropylamine)(2)(H(2)O)(2)](2+) and purine bases guanine and adenine are explored using the B3LYP hybrid functional and IEF-PCM solvation models. For the first substitution, the calculated lowest free energy barrier is 11.4/12.2kcal/mol (from trans-Pt-chloroaqua complex to trans/cis-monoadduct) for guanine, and 14.2/14.2kcal/mol (from trans-Pt-chloroaqua complex to trans/cis-monoadduct) for adenine. The computed lowest free energy barrier of monoaquated complexes is always lower than that of diaquated complexes in the first substitution. Our calculations for the first substitution demonstrate, for the first time, that the trans reactant complexes (or isolated reactants) can generate trans- or cis-monoadducts via identical or very similar trigonal-bipyramidal transition-state structures, suggesting that the monoadducts can subsequently close to form the bifunctional intrastrand Pt-DNA adducts and simultaneously distort DNA in the same way as cisplatin. Our calculations confirm that the transplatin analogue leads to conformational alterations in double-helical DNA similar to those induced by cisplatin. In other words, it is likely that the transplatin analogue has the same mechanism of action as cisplatin binding to DNA targets. For the second substitution, the Pt(Isopropylamine)(2)GA(2+) head-to-tail path has the lowest free energy of activation at 17.2 kcal/mol, closely followed by the Pt(Isopropylamine)(2)GG(2+) head-to-tail path at 23.7 kcal/mol when the monofunctional cis-Pt-G complex serves as the reactant, while the Pt(Isopropylamine)(2)GA(2+) head-to-head adduct has the lowest barrier of 13.3kcal/mol, closely followed by the Pt(Isopropylamine)(2)GG(2+) head-to-head adduct at 17.6 kcal/mol if the monofunctional trans-Pt-G complex is the reactant. The theoretically determined activation energy is lower than that of cisplatin, which confirms that trans-[PtCl(2)(Isopropylamine)(2)] is a potential anticancer drug as suggested by experiment. The structural analysis for reactant complexes, product complexes, and transition states shows that hydrogen bonds play an important role in stabilizing these species for the first and second substitution.
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theoretical analysis on the transition state of the anticancer drug trans ptcl2 Isopropylamine 2 and its cis isomer binding to dna purine bases
Journal of Physical Chemistry B, 2009Co-Authors: Lixin ZhouAbstract:The first and second substitution reactions between hydrolyzed trans/cis-[PtCl2(Isopropylamine)2], trans/cis-[Pt(Isopropylamine)2Cl(H2O)]+, and trans/cis- [Pt(Isopropylamine)2(H2O)2]2+ and purine bases guanine and adenine are explored using the B3LYP hybrid functional and IEF-PCM solvation models. For the first substitution, the calculated lowest free energy barrier is 11.4/12.2kcal/mol (from trans-Pt−chloroaqua complex to trans/cis-monoadduct) for guanine, and 14.2/14.2kcal/mol (from trans-Pt−chloroaqua complex to trans/cis-monoadduct) for adenine. The computed lowest free energy barrier of monoaquated complexes is always lower than that of diaquated complexes in the first substitution. Our calculations for the first substitution demonstrate, for the first time, that the trans reactant complexes (or isolated reactants) can generate trans- or cis-monoadducts via identical or very similar trigonal-bipyramidal transition-state structures, suggesting that the monoadducts can subsequently close to form the bi...
Yan Jin - One of the best experts on this subject based on the ideXlab platform.
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The preferred conformation of the tetrafluoro-1,3-dithietane⋯Isopropylamine complex as revealed by rotational spectroscopy
Physical chemistry chemical physics : PCCP, 2020Co-Authors: Yan Jin, Gang FengAbstract:The 1 : 1 intermolecular complex formed between tetrafluoro-1,3-dithietane and Isopropylamine has been studied in a supersonic-jet using Fourier transform microwave spectroscopy. Two isomers, in which the Isopropylamine monomer adopts the gauche or trans conformation, were experimentally observed. Isomer formed by gauche Isopropylamine has a higher population than that formed by trans with a relative ratio of 3 : 2, contrary to the relative stability of the Isopropylamine monomer. In both isomers, the two moieties are linked through a dominant S⋯N chalcogen bond and cooperative secondary interactions. Natural bond orbital theory analysis confirms that the S⋯N interaction formed by gauche Isopropylamine is 3.4 kJ mol−1 stronger than that formed by the trans conformer. Symmetry-adapted perturbation theory energy decomposition analysis points out that the intermolecular interactions in the complex are dominated by electrostatics and remarkable charge transfer in the complexation.
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the preferred conformation of the tetrafluoro 1 3 dithietane Isopropylamine complex as revealed by rotational spectroscopy
Physical Chemistry Chemical Physics, 2020Co-Authors: Yan Jin, Gang FengAbstract:The 1 : 1 intermolecular complex formed between tetrafluoro-1,3-dithietane and Isopropylamine has been studied in a supersonic-jet using Fourier transform microwave spectroscopy. Two isomers, in which the Isopropylamine monomer adopts the gauche or trans conformation, were experimentally observed. Isomer formed by gauche Isopropylamine has a higher population than that formed by trans with a relative ratio of 3 : 2, contrary to the relative stability of the Isopropylamine monomer. In both isomers, the two moieties are linked through a dominant S⋯N chalcogen bond and cooperative secondary interactions. Natural bond orbital theory analysis confirms that the S⋯N interaction formed by gauche Isopropylamine is 3.4 kJ mol−1 stronger than that formed by the trans conformer. Symmetry-adapted perturbation theory energy decomposition analysis points out that the intermolecular interactions in the complex are dominated by electrostatics and remarkable charge transfer in the complexation.
Qian Gou - One of the best experts on this subject based on the ideXlab platform.
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structure and c n tetrel bonding of the Isopropylamine co2 complex studied by microwave spectroscopy and theoretical calculations
Physical Chemistry Chemical Physics, 2020Co-Authors: Jiaqi Zhang, Qian Gou, Gang FengAbstract:Tetrel-bonding emerges as a promising type of non-covalent interaction showing potential applications in molecular recognition and supramolecular chemistry. However, the molecular level characterization and interpretation of tetrel-bonds are still far from being satisfactory. In the present work, accurate structural and energetic information on the tetrel-bonds formed between CO2 and aliphatic amines is explored by means of high resolution rotational spectroscopy combined with quantum chemical calculations. The rotational spectrum of the Isopropylamine–CO2 complex was investigated supersonic expansion. Two most stable isomers were observed, in which the Isopropylamine moiety adopts trans and gauche forms, respectively. The relative abundance ratio of the two detected isomers was estimated to be NI/NII ≈ 5/1. The rotational spectra of the four 13C and one 15N mono-substituted isotopologues of the most stable isomer were also recorded and assigned, leading to an accurate determination of the backbone structure. The two moieties in both isomers are connected through a dominant C⋯N tetrel-bond and enhanced by one or two weak C–H⋯O hydrogen bonds. Natural bond orbital and quantum theory of atoms in molecules methods were utilized to quantitatively understand the characteristics of the non-covalent interactions. Symmetry-adapted perturbation theory analysis suggests that the electrostatic and dispersion interactions play a dominant role in stabilizing the titled complex.
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Structure and C⋯N tetrel-bonding of the Isopropylamine–CO2 complex studied by microwave spectroscopy and theoretical calculations
Physical chemistry chemical physics : PCCP, 2020Co-Authors: Jiaqi Zhang, Qian Gou, Gang FengAbstract:Tetrel-bonding emerges as a promising type of non-covalent interaction showing potential applications in molecular recognition and supramolecular chemistry. However, the molecular level characterization and interpretation of tetrel-bonds are still far from being satisfactory. In the present work, accurate structural and energetic information on the tetrel-bonds formed between CO2 and aliphatic amines is explored by means of high resolution rotational spectroscopy combined with quantum chemical calculations. The rotational spectrum of the Isopropylamine-CO2 complex was investigated supersonic expansion. Two most stable isomers were observed, in which the Isopropylamine moiety adopts trans and gauche forms, respectively. The relative abundance ratio of the two detected isomers was estimated to be NI/NII ≈ 5/1. The rotational spectra of the four 13C and one 15N mono-substituted isotopologues of the most stable isomer were also recorded and assigned, leading to an accurate determination of the backbone structure. The two moieties in both isomers are connected through a dominant CN tetrel-bond and enhanced by one or two weak C-HO hydrogen bonds. Natural bond orbital and quantum theory of atoms in molecules methods were utilized to quantitatively understand the characteristics of the non-covalent interactions. Symmetry-adapted perturbation theory analysis suggests that the electrostatic and dispersion interactions play a dominant role in stabilizing the titled complex.
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Rich Collection of n-Propylamine and Isopropylamine Conformers: Rotational Fingerprints and State-of-the-Art Quantum Chemical Investigation
The journal of physical chemistry. A, 2020Co-Authors: Mattia Melosso, Gang Feng, Alessio Melli, Lorenzo Spada, Yang Zheng, Junhua Chen, Qian Gou, Luca DoreAbstract:The conformational isomerism of Isopropylamine and n-propylamine has been investigated by means of an integrated strategy combining high-level quantum-chemical calculations and high-resolution rotational spectroscopy. The equilibrium structures (and thus equilibrium rotational constants) as well as relative energies of all conformers have been computed using the so-called "cheap" composite scheme, which combines the coupled-cluster methodology with second-order Møller-Plesset perturbation theory for extrapolation to the complete basis set. Methods rooted in the density functional theory have been instead employed for computing spectroscopic parameters and for accounting for vibrational effects. Guided by quantum-chemical predictions, the rotational spectra of Isopropylamine and n-propylamine have been investigated between 2 and 400 GHz with Fourier transform microwave and frequency-modulation millimeter/submillimeter spectrometers. Spectral assignments confirmed the presence of several conformers with comparable stability and pointed out possible Coriolis resonance effects between some of them.
Jiaqi Zhang - One of the best experts on this subject based on the ideXlab platform.
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Structure and C⋯N tetrel-bonding of the Isopropylamine–CO2 complex studied by microwave spectroscopy and theoretical calculations
Physical chemistry chemical physics : PCCP, 2020Co-Authors: Jiaqi Zhang, Qian Gou, Gang FengAbstract:Tetrel-bonding emerges as a promising type of non-covalent interaction showing potential applications in molecular recognition and supramolecular chemistry. However, the molecular level characterization and interpretation of tetrel-bonds are still far from being satisfactory. In the present work, accurate structural and energetic information on the tetrel-bonds formed between CO2 and aliphatic amines is explored by means of high resolution rotational spectroscopy combined with quantum chemical calculations. The rotational spectrum of the Isopropylamine-CO2 complex was investigated supersonic expansion. Two most stable isomers were observed, in which the Isopropylamine moiety adopts trans and gauche forms, respectively. The relative abundance ratio of the two detected isomers was estimated to be NI/NII ≈ 5/1. The rotational spectra of the four 13C and one 15N mono-substituted isotopologues of the most stable isomer were also recorded and assigned, leading to an accurate determination of the backbone structure. The two moieties in both isomers are connected through a dominant CN tetrel-bond and enhanced by one or two weak C-HO hydrogen bonds. Natural bond orbital and quantum theory of atoms in molecules methods were utilized to quantitatively understand the characteristics of the non-covalent interactions. Symmetry-adapted perturbation theory analysis suggests that the electrostatic and dispersion interactions play a dominant role in stabilizing the titled complex.
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structure and c n tetrel bonding of the Isopropylamine co2 complex studied by microwave spectroscopy and theoretical calculations
Physical Chemistry Chemical Physics, 2020Co-Authors: Jiaqi Zhang, Qian Gou, Gang FengAbstract:Tetrel-bonding emerges as a promising type of non-covalent interaction showing potential applications in molecular recognition and supramolecular chemistry. However, the molecular level characterization and interpretation of tetrel-bonds are still far from being satisfactory. In the present work, accurate structural and energetic information on the tetrel-bonds formed between CO2 and aliphatic amines is explored by means of high resolution rotational spectroscopy combined with quantum chemical calculations. The rotational spectrum of the Isopropylamine–CO2 complex was investigated supersonic expansion. Two most stable isomers were observed, in which the Isopropylamine moiety adopts trans and gauche forms, respectively. The relative abundance ratio of the two detected isomers was estimated to be NI/NII ≈ 5/1. The rotational spectra of the four 13C and one 15N mono-substituted isotopologues of the most stable isomer were also recorded and assigned, leading to an accurate determination of the backbone structure. The two moieties in both isomers are connected through a dominant C⋯N tetrel-bond and enhanced by one or two weak C–H⋯O hydrogen bonds. Natural bond orbital and quantum theory of atoms in molecules methods were utilized to quantitatively understand the characteristics of the non-covalent interactions. Symmetry-adapted perturbation theory analysis suggests that the electrostatic and dispersion interactions play a dominant role in stabilizing the titled complex.
