Features of strong O-H•••O and N-H•••O hydrogen bond manifestation in vibrational spectra

被引：23

作者：

Galkina, Yu. A. ^{[1
,2
]}

Kryuchkova, N. A. ^{[1
]}

Vershinin, M. A. ^{[1
]}

Kolesov, B. A. ^{[1
,2
]}

机构：

[1] Russian Acad Sci, Nikolaev Inst Inorgan Chem, Siberian Branch, Novosibirsk, Russia

[2] Novosibirsk Natl Res State Univ, Novosibirsk, Russia

来源：

JOURNAL OF STRUCTURAL CHEMISTRY | 2017年 / 58卷 / 05期

关键词：

Raman spectra; strong hydrogen bonds; quantum chemical calculation; isotopic substitution; DENSITY;

D O I：

10.1134/S0022476617050080

中图分类号：

O61 [无机化学];

学科分类号：

070301 ; 081704 ;

摘要：

The work deals with the establishment of the dependence of the vibrational frequencies of strong O-H center dot center dot center dot O and N-H center dot center dot center dot O hydrogen bonds for the diagnosing the bonds themselves. To this end, the Raman spectra of a large number of different normal and deutero-substituted crystals characterized by the presence of strong O-H center dot center dot center dot O and N-H center dot center dot center dot O bonds are measured and the quantum chemical calculation is performed for one of these compounds. The dependence of the O-H stretching frequency on the O center dot center dot center dot O distance is constructed differing from that previously known for short O center dot center dot center dot O contacts. The mechanisms of significant broadening of the O-H vibration band in strong O-H center dot center dot center dot O hydrogen bonds are considered. Different dependences of the N-H vibrational frequencies in N-H center dot center dot center dot O bonds are reported and the causes of this diversity are discussed.

引用

页码：911 / 918

页数：8