Solvent effects on vibrational spectra of hydrogen-bonded complexes of formaldehyde and water: An ab initio study

被引：27

作者：

Dimitrova, Y

机构：

[1] Institute of Organic Chemistry, Bulgarian Academy of Sciences, 1113 Sofia, Acad. G. Bonchev Str.

来源：

JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM | 1997年 / 391卷 / 03期

关键词：

ab initio; solvent effect; formaldehyde-water complex;

D O I：

10.1016/S0166-1280(96)04812-9

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：

The vibrational spectrum of the system H2CO + H2O has been predicted by ab initio calculations employing the 6-31G** basis set. The changes in the vibrational characteristics (vibrational frequencies, infrared intensities and Raman activities) from free monomer to a complex have been evaluated. In agreement with experiment, the ab initio calculations show that the stretching C=O and O-H vibrations involved in hydrogen bonding are shifted to lower frequency, corresponding to bond weakening. It was established that for the asymmetric H2CO...H2O structure the ab initio solvent shifts show the best agreement with the experimentally measured shifts.

引用

收藏

页码：251 / 257

页数：7

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