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

Spectrochim Acta A Mol Biomol Spectrosc. 2004 Feb;60(3):519-26. doi: 10.1016/s1386-1425(03)00257-9.

Abstract

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.

Publication types

  • Research Support, Non-U.S. Gov't

MeSH terms

  • Cyclopropanes / chemistry*
  • Spectrophotometry, Infrared
  • Spectrum Analysis, Raman
  • Trimethylsilyl Compounds / chemistry*

Substances

  • Cyclopropanes
  • Trimethylsilyl Compounds
  • cyclopropene