THEORETICAL-STUDY OF CH-CENTER-DOT-CENTER-DOT-CENTER-DOT-O HYDROGEN-BONDS IN H2O-CH3F, H2O-CH2F2, AND H2O-CHF3

被引：69

作者：

ALKORTA, I ^{[1
]}

MALUENDES, S ^{[1
]}

机构：

[1] MOLEC RES INST, PALO ALTO, CA 94304 USA

来源：

JOURNAL OF PHYSICAL CHEMISTRY | 1995年 / 99卷 / 17期

关键词：

D O I：

10.1021/j100017a026

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

Ab initio methods have been used to study the CH ... O hydrogen bond between H2O and CH3F, CH2F2, and CHF3. The calculations have been carried out using the 6-31G**, 6-311G**, 6-311++G**, and 6-31G** basis sets at the MP2 and MP4 levels of theory. Interaction energies include basis set superposition error adjustments. The results show that the strongest CH ... O hydrogen bond is the bisector one with the lone pairs on the oxygen. The inclusion of each additional fluorine results in a systematic strengthening of the hydrogen bond by 1 kcal/mol as well as in the shortening of the hydrogen bond distance by 0.1 Angstrom.

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页码：6457 / 6460

页数：4

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