Ab initio vibrational analysis of 3,3-dimethyl-1-butene

Citation
Gr. De Mare et al., Ab initio vibrational analysis of 3,3-dimethyl-1-butene, RUSS J PH C, 73(8), 1999, pp. 1271-1276
Citations number
18
Categorie Soggetti
Physical Chemistry/Chemical Physics
Journal title
RUSSIAN JOURNAL OF PHYSICAL CHEMISTRY
ISSN journal
00360244 → ACNP
Volume
73
Issue
8
Year of publication
1999
Pages
1271 - 1276
Database
ISI
SICI code
0036-0244(199908)73:8<1271:AIVAO3>2.0.ZU;2-4
Abstract
The geometry of 3,3-dimethyl-1-butene was completely optimized by ab initio calculations at the HF/6-31G** and HF/6-31G** levels. The quantum-mechanic al force fields were calculated for the optimized geometries. Scale factors were determined to correct the HF/6-31G**//HF/6-31G** and HF/6-31G**//HF/6 -31G* quantum-mechanical force fields. The assignments of some experimental vibrational bands of 3,3-dimethyl-1-butene were revised.