Vibrational spectra and ab initio analysis of tert-butyl, trimethylsilyl, and trimethylgermyl derivatives of 3,3-dimethyl cyclopropene V. 3,3-dimethyl-1-(trimethylgermyl)cyclopropene.
3,3-dimethyl-1-(trimethylgermyl)cyclopropene (I) was synthesised using a standard procedure. The IR and Raman spectra of I in the liquid phase were measured. The molecular geometry of I was optimised completely at the HF/6-31G* level. The HF/6-31G*//HF/6-31G* force field was calculated and scaled using the set of scale factors transferred from those determined previously for scaling the theoretical force fields of 3,3-dimethylbutene-1 and 1-methyl-, 1,2-dimethyl-, and 3,3-dimethylcyclopropene. The assignments of the observed vibrational bands were performed using the theoretical frequencies calculated from the scaled HF/6-31G*//HF/6-31G* force field and the ab initio values of the IR intensities, Raman cross-sections and depolarisation ratios. The theoretical spectra are given. The completely optimised structural parameters of I and its vibrational frequencies are compared with corresponding data of related molecules.
De Maré
G R
GR
Service de Chimie Quantique et de Photophysique (Atomes, Molécules et Atmosphères), Faculté des Sciences CP160/09, Université Libre de Bruxelles, Av FD Roosevelt 50, B1050 Brussels, Belgium. gdemare@ulb.ac.be
Panchenko
Yu N
YN
Abramenkov
A V
AV
Baird
M S
MS
Tverezovsky
V V
VV
Nizovtsev
A V
AV
Bolesov
I G
IG
D003521:Cyclopropanes / Q000737:chemistry*; D013055:Spectrophotometry, Infrared; D013059:Spectrum Analysis, Raman; D014297:Trimethylsilyl Compounds / Q000737:chemistry*
D003521:Cyclopropanes; D014297:Trimethylsilyl Compounds; C021985:cyclopropene