CONFORMATIONAL AND VIBRATIONAL STUDY ON 1,2-DIHYDROXYBENZENE

被引：5
|
作者：
RAMIREZ, FJ
NAVARRETE, JTL
机构：
[1] Departamento de Química Física, Facultad de Ciencias, Universidad de Málaga
来源：
JOURNAL OF MOLECULAR STRUCTURE | 1993年 / 293卷
关键词：
D O I：
10.1016/0022-2860(93)80014-M
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 normal coordinate analysis by semiempirical MNDO method has been performed for catechol molecule in the basis of a C(s) symmetry. Vibrational frequencies for natural and deutero-derivatives have been calculated from the scaled force field and they have favourably compared with the experimental values. The Raman spectra of catechol solved in water, ethanol and ether have been registered in order to investigate the relevant conformation in every case. To support the experimental data a semiempirical AMI internal rotation calculation has been performed and the results were in accord with the Raman study.
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页码：59 / 62
页数：4
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