A study on the conformers and vibrational frequencies of 4-methyl-1,3-pentadiene

被引：0
|
作者：
Yang, C [1 ]
Huang, XR [1 ]
Wang, ZZ [1 ]
Sun, CC [1 ]
机构：
[1] JILIN UNIV, INST THEORET CHEM, CHANGCHUN 130023, PEOPLES R CHINA
来源：
JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM | 1997年 / 394卷 / 01期
关键词：
ab initio calculation; conformers; 4-methyl-1,3-pentadiene; frequency; ALKANES; SPECTRA;
D O I：
暂无
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 conformers and vibrational frequencies of 4-methyl-1,3-pentadiene have been studied by ab initio molecular orbital calculations using 6-31G and 6-31G* basis sets in harmonic approximation. The results indicate that the S-trans of calculated conformers is a stable one. The optimized geometrical parameters are in good agreement with exprimental values of CC double and single bond lengths, respectively. The calculated vibrational frequencies are analysed and compared with the experimental spectra. (C) 1997 Elsevier Science B.V.
引用
收藏
页码：67 / 74
页数：8
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