Phenol vs water molecule interacting with various molecules: sigma-type, pi-type, and chi-type hydrogen bonds, interaction energies, and their energy components

Bandyopadhyay  I; Lee  HM; Kim  KS

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Phenol vs water molecule interacting with various molecules: sigma-type, pi-type, and chi-type hydrogen bonds, interaction energies, and their energy components

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The nature of interactions of phenol with various molecules (Y = HF, HCl, H2O, H2S, NH3, PH3, MeOH, MeSH) is investigated using ab initio calculations. The optimized geometrical parameters and spectra for the global energy minima of the complexes match the available experimental data. The contribution of attractive (electrostatic, inductive, dispersive) and repulsive (exchange) components to the binding energy is analyzed. HF favors sigma(O)-type H-bonding, while H2O, NH3, and MeOH favor sigma(H)-type H-bonding, where sigma(O)-/sigma(H)-type is the case when a H-bond forms between the phenolic O/H atom and its interacting molecule. On the other hand, HCl, H2S, and PH3 favor pi-type H-bonding, which are slightly favored over sigma(O)-, sigma(H)-, sigma(H)-type bonding, respectively. MeSH favors chi(H)-type bonding, which has characteristics of both pi and sigma(H). The origin of these conformational preferences depending on the type of molecules is elucidated. Finally, phenol-Y complexes are compared with water-Y complexes. In the water-Y complexes where sigma(O)/sigma(H)-type involves the H-bond by the water O/H atom, HF and HCl favor sigma(O)-type, H2O involves both sigma(O)-/sigma(H)-type, and H2S, NH3, PH3, MeOH, and MeSH favor all-type bonding. Except for HF, seven other species have larger binding energies with a phenol molecule than a water molecule.

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《The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory》 |2005年第8期|1720-1728|共9页
作者
Bandyopadhyay I; Lee HM; Kim KS;
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作者单位

Pohang Univ Sci & Technol, Dept Chem, Div Mol & Life Sci, Natl Creat Res Initiat Ctr Superfunct Mat, Pohang 790784, South Korea;

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正文语种英语
中图分类物理化学（理论化学）、化学物理学;
关键词
VAN-DER-WAALS; DOUBLE-RESONANCE SPECTROSCOPY; CORRELATED AB-INITIO; UV DOUBLE-RESONANCE; VIBRATIONAL-SPECTRA; GAS-PHASE; AROMATIC-MOLECULES; METHANOL CLUSTER; BINDING-ENERGY; H INTERACTION;

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Phenol vs water molecule interacting with various molecules: sigma-type, pi-type, and chi-type hydrogen bonds, interaction energies, and their energy components

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