Theoretical study and vibrational spectroscopy of two 5,6,7-trioxygenated coumarins

被引：5
作者：
Franca, Carlos A. [1 ]
Baro, Ana C. Gonzalez [1 ]
Diez, Reinaldo Pis [1 ]
机构：
[1] UNLP, Fac Ciencias Exactas, Dept Quim, CEQUINOR, La Plata B1900AVV, Argentina
来源：
JOURNAL OF MOLECULAR STRUCTURE | 2007年 / 843卷 / 1-3期
关键词：
coumarins; molecular dynamics simulations; DFT; IR spectra;
D O I：
10.1016/j.molstruc.2006.12.035
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：
A density functional study is carried out on two 5,6,7-trioxygenated coumarins, which are known to be of interest in the treatment of leukemia. Geometric, vibrational, magnetic, and electronic properties of the molecules are reported and discussed. A topological analysis is accomplished to properly characterize intramolecular hydrogen bonds found in the two species. Moreover, the IR spectra of both molecules are recorded and assigned completely for the first time. (c) 2007 Published by Elsevier B.V.
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页码：57 / 65
页数：9
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