Add time:09/03/2019         Source:sciencedirect.com

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.

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