Vibrational spectra and ab initio analysis of tert-butyl, trimethylsilyl, trimethylgermyl, and trimethylstannyl derivatives of 3,3-dimethyleyclopropene VIII. 3,3-dimethyl-1,2-bis-(trimethylstannyl)cyclopropene

Abstract

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-(trimethylgennyl)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. (c) 2006 Elsevier B.V. All rights reserved.