Theoretical study of the ir spectra of 3-chloropyridine and 3-chloropyridine metal complexes

被引：18

作者：

Bakiler, M ^{[1
]}

Maslov, IV

Akyüz, S

机构：

[1] Mimar Sinan Univ, Dept Phys, TR-80690 Istanbul, Turkey

[2] RAS, VI Vernadskii Inst Geochem & Analyt Chem, Moscow 117972, Russia

[3] Istanbul Univ, Dept Phys, TR-34459 Istanbul, Turkey

来源：

JOURNAL OF MOLECULAR STRUCTURE | 1999年 / 482卷

关键词：

normal coordinate analysis; chloropyridine; complex; IR spectrum; force field and electro-optical parameters;

D O I：

10.1016/S0022-2860(98)00767-4

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 vibrational spectrum of 3-chloropyridine was calculated on the basis of normal coordinate analysis. Quantum optimized (MNDO) geometry was used for spectral calculations. The refined force field and electro-optical parameters are found to reproduce well experimental IR spectrum of liquid 3-chloropyridine. The coordination effect on the ligand vibrational modes was also investigated. The calculated results indicate the presence of some alterations on the ring force field of the molecule in complex formation. (C) 1999 Elsevier Science B.V. All rights reserved.

引用

页码：379 / 383

页数：5

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