Infrared spectroscopic and theoretical ab initio studies on conformational isomers of methyl pyrrole-2-carboxylate

被引：27

作者：

Dubis, AT ^{[1
]}

Grabowski, SJ ^{[1
]}

机构：

[1] Univ Bialystok, Inst Chem, PL-15443 Bialystok, Poland

来源：

JOURNAL OF MOLECULAR STRUCTURE | 2001年 / 562卷 / 1-3期

关键词：

methyl pyrrole-2-carboxylate; IR spectra; ab initio calculations; conformers;

D O I：

10.1016/S0022-2860(00)00860-7

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 structure of methyl pyrrole-2-carboxylate has been studied on the basis of both LR spectra and ah initio RHF calculations (6-31G(**) and 6-3 1 1 + + G(**) basis sets). The calculations on two conformations of molecular structure have been carried out. IR spectra show that the concentration of one of the conformers in CCl4 solution is higher; the theoretical studies show that such conformer is more stable than the second one. (C) 2001 Elsevier Science B.V. All rights reserved.

引用

页码：107 / 117

页数：11

共 20 条

[1]

Bader R. F. W., 1994, ATOMS MOL QUANTUM TH

[2] PROPERTIES OF ATOMS AND BONDS IN HYDROCARBON MOLECULES [J].