Structural similarity and modeling of infrared spectra of molecules of organic compounds

被引：6

作者：

Zhbankov, RG

Korolevich, MV

Derendyaev, BG

Piottukh-Peletsky, VN

机构：

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

[2] Russian Acad Sci, Siberian Branch, NN Vorozhtsov Inst Organ Chem, Novosibirsk, Russia

来源：

JOURNAL OF MOLECULAR STRUCTURE | 2005年 / 744卷

关键词：

IR spectroscopy; vibrational spectra calculation; database; structural similarity; spectrum modeling;

D O I：

10.1016/j.molstruc.2004.12.032

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：

Problems of rapid and effective determining the structure of complex organic compounds by the application of mutually complementing methods of theoretical and empirical modeling their IR spectra, the realization of the possibilities of the new integral infological system 'IR Expert' based on the use of the database 'spectrum-fragmentary composition' of compounds are considered. (c) 2005 Elsevier B.V. All rights reserved.

引用

页码：937 / 945

页数：9

共 30 条

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