Scaled quantum-mechanical force field and vibrational spectra of 3-methylthiophene

被引：19

作者：

Hernandez, V ^{[1
]}

Ramirez, FJ ^{[1
]}

Casado, J ^{[1
]}

Navarrete, JTL ^{[1
]}

机构：

[1] UNIV MALAGA, FAC CIENCIAS, DEPT QUIM FIS, E-29071 MALAGA, SPAIN

来源：

JOURNAL OF PHYSICAL CHEMISTRY | 1996年 / 100卷 / 08期

关键词：

D O I：

10.1021/jp952961j

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 infrared and Raman spectra of 3-methylthiophene at room temperature have been recorded and measured. A general assignment of its vibrational fundamentals has been proposed on the basis of these experimental data. An ab initio quadratic force field calculation at the 6-31G** Level was carried out. The optimized molecular structure, frequencies, potential energy distribution, infrared intensities, and Raman activities obtained were in a good agreement with the experimental results.

引用

页码：2907 / 2914

页数：8

共 39 条

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