ABINITIO VIBRATIONAL ANALYSIS OF TRANS-2,3-DIMETHYLBUTA-1,3-DIENE AND GAUCHE-2,3-DIMETHYLBUTA-1,3-DIENE

被引：18

作者：

BOCK, CW

PANCHENKO, YN

机构：

[1] AMER RES INST, DIV MOLEC & MAT SCI, MARCUS HOOK, PA 19061 USA

[2] MV LOMONOSOV STATE UNIV, DEPT CHEM, MOLEC SPECT LAB, MOSCOW 119899, USSR

来源：

JOURNAL OF MOLECULAR STRUCTURE | 1990年 / 221卷

关键词：

D O I：

10.1016/0022-2860(90)80399-5

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 harmonic force fields of the s-trans(anti) and gauche conformers of 2,3-dimethylbuta-1,3-diene have been calculated ab initio at the RHF/6-31G//RHF/6-31G level. These force fields have been further refined using scale factors transferred from analogous calculations at the RHF/6-31G level for s-trans-buta-1,3-diene and ethane. A complete assignment of the experimental vibrational frequencies is given. Regularities in the vibrational spectra of the stable conformers of buta-1,3-diene, isoprene (2-methylbuta-1,3-diene) and 2,3-dimethylbuta-1,3-diene are discussed. © 1990.

引用

页码：159 / 167

页数：9

共 19 条

[1] MOLECULAR STRUCTURE OF GASEOUS 2,3-DIMETHYLBUTADIENE [J].