PM3 semi-empirical IR spectra simulations for metal complexes of schiff bases of sulfa drugs

被引：15
|
作者：
Topacli, C [1 ]
Topacli, A [1 ]
机构：
[1] Hacettepe Univ, Dept Engn Phys, Fac Engn, TR-06532 Ankara, Turkey
来源：
JOURNAL OF MOLECULAR STRUCTURE | 2003年 / 654卷 / 1-3期
关键词：
Schiff bases; sulfa drugs; metal complexes; PM3;
D O I：
10.1016/S0022-2860(03)00202-3
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：
The molecular structures and infrared spectra of Co, Ni, Cu and Zn complexes of two schiff base ligands, viz N-(o-vanillinidene)sulfanilamide (oVSaH) and N-(o-vanillinidene)sulfamerazine (oVSmrzH) are studied in detail by PM3 method. It has been shown that the proposed structures for the compounds derived from microanalytical, magnetic and various spectral data were consistent with the IR spectra simulated by PM3 method. Coordination effects on nu(C=N) and nu(C-O) modes in the schiff base ligands are in close agreement with the observed results. (C) 2003 Elsevier Science B.V. All rights reserved.
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页码：131 / 137
页数：7
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