Vibrational spectra and ab initio analysis of tert-butyl, trimethylsilyl, trimethylgermyl, and trimethylstannyl derivatives of 3,3-dimethylcyclopropene VIII. 3,3-Dimethyl-1,2-bis-(trimethylstannyl)cyclopropene.
The quantum mechanical force fields of 3,3-dimethyl-1,2-bis-(tert-butyl)cyclopropene (I), 3,3-dimethyl-1,2-bis-(trimethylsilyl)cyclopropene (II), 3,3-dimethyl-1,2-bis-(trimethylgermyl)cyclopropene (III), and 3,3-dimethyl-1,2-bis-(trimethylstannyl)cyclopropene (IV) were calculated at the HF/3-21G*//HF/3-21G* level. The scale factors which were optimized previously for the HF/3-21G*//HF/3-21G* quantum mechanical force field of 3,3-dimethyl-1-(trimethylsilyl)cyclopropene were used for correction of the force fields of these molecules. Good agreement between the frequencies calculated from these scaled force fields and the well-analyzed and assigned experimental frequencies of II and III suggests the transferability of these scale factors and the possibility of the spectroscopically accurate prediction of the vibrational spectrum of IV. Some regularities in the changes of the vibrational frequencies were found for this molecular series.
Laboratory of Molecular Spectroscopy, Division of Physical Chemistry, Department of Chemistry, MV Lomonosov Moscow State University, Moscow 119992, Russian Federation. panchenk@phys.chem.msu.ru <panchenk@phys.chem.msu.ru>
Yu N
YN
Panchenko
G R
GR
De Maré
A V
AV
Abramenkov
A
A
de Meijere
D003521:Cyclopropanes / Q000737:chemistry*; D008968:Molecular Conformation; D009947:Organotin Compounds / Q000737:chemistry*; D013057:Spectrum Analysis; D014732:Vibration
C517031:3,3-dimethyl-1,2-bis-(trimethylstannyl)cyclopropene; C517030:3,3-dimethylcyclopropene; D003521:Cyclopropanes; D009947:Organotin Compounds; C021985:cyclopropene