COMPOSITION AND EXPERIENCE IN OPERATION OF LIBRARY OF MOLECULAR-STRUCTURES AS SOFTWARE FOR LARGE-SCALE CALCULATIONS OF INFRARED-SPECTRA OF ORGANIC-COMPOUNDS

Authors
NOVOSELOVA OV GRIBOV LA
Citation
Ov. Novoselova et La. Gribov, COMPOSITION AND EXPERIENCE IN OPERATION OF LIBRARY OF MOLECULAR-STRUCTURES AS SOFTWARE FOR LARGE-SCALE CALCULATIONS OF INFRARED-SPECTRA OF ORGANIC-COMPOUNDS, Journal of structural chemistry, 34(1), 1993, pp. 171-175
Citations number
12
Categorie Soggetti
Chemistry Inorganic & Nuclear","Chemistry Physical
Journal title
Journal of structural chemistry → ACNP
ISSN journal
00224766
Volume
34
Issue
1
Year of publication
1993
Pages
171 - 175
Database
ISI
SICI code
0022-4766(1993)34:1<171:CAEIOO>2.0.ZU;2-L
Abstract
In this article we describe the composition of a library of molecular structures and evaluate its capabilities for modeling IR spectra of co mplicated compounds. A predictive calculation of an IR spectrum is per formed for the molecule of 1-phenyl-4-(p-tolyl)-1,3-butadiene on the b asis of the library of molecular structures, and the theoretical and e xperimental spectra of this molecule are compared.