Theoretical vibrational spectroscopy and the structure of nitrosubstituted glucopyranosides

被引：15

作者：

Korolevich, MV ^{[1
]}

Zhbankov, RG ^{[1
]}

机构：

[1] Natl Acad Sci Belarus, Inst Phys, Minsk 220072, BELARUS

来源：

JOURNAL OF MOLECULAR STRUCTURE | 2000年 / 556卷 / 1-3期

关键词：

glucopyranoside nitrates; IR spectra; normal coordinate analysis; absolute IR intensities; CNDO/2; calculations;

D O I：

10.1016/S0022-2860(00)00661-X

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：

Coupled calculations have been carried out of normal vibration frequencies from the point of view of the valence-force field scheme and of absolute IR band intensities by the CNDO/2 method for the 2,3-di-O-nitro-methyl-beta -D-glucopyranoside and 2,3,6-tri-O-nitro-methyl-beta -D-glucopyranoside molecules. A good agreement with experiment has been achieved. A detailed interpretation of the observable IR spectra of both the nitro-glucopyranosides compounds considered is given. Regularities of formation of complex absorption bands of characteristic vibrations of nitro-groups have been established. (C) 2000 Elsevier Science B.V. All rights reserved.

引用

页码：157 / 172

页数：16

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