Theoretical and experimental IR spectra and assignments of 3-aminopyridine

被引：34

作者：

Büyükmurat, Y ^{[1
]}

Akyüz, S ^{[1
]}

机构：

[1] Istanbul Univ, Fen Fak, Fac Sci, Dept Phys, TR-34459 Istanbul, Turkey

来源：

JOURNAL OF MOLECULAR STRUCTURE | 2001年 / 563卷

关键词：

aminopyridine; normal coordinate analysis; force field;

D O I：

10.1016/S0022-2860(00)00801-2

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 mode analysis was carried out for 3-aminopyridine using force field refinement method together with ab-initio (4-31G(*)) and semiempirical (AMI) quantum chemical calculations. The initial force field parameters of 3-aminopyridine were refined from the corresponding parameters of pyridine molecule. The results indicate a qualitative agreement in normal modes assignments, which are made upon quantum chemical calculations, force field refinement results and one made earlier upon experimental information. (C) 2001 Elsevier Science B.V. All rights reserved.

引用

页码：545 / 550

页数：6

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