High level ab-initio and DFT computations have been carried out on 1-silacyclopent-3-ene (I), 1,3-disilacyclopent-4-ene (II), silacyclopentane (III), and 1,3-disilacyclopentane (IV) to calculate their structures and vibrational spectra. The computed infrared and Raman spectra are in excellent agreement with the experimental spectra. The ring-puckering potential functions for molecules I and II were also calculated and compared to those experimentally determined. The agreement is excellent. For molecules III and IV the one-dimensional ring-twisting and one-dimensional pseudorotational potential functions were calculated and compared to experimental results. The agreement here was also very good.

Structures, vibrations, and potential energy functions of cyclic silanes from theoretical calculations

247th National Meeting (2014)

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