Theoretical calculations, far-infrared spectra and the potential energy surfaces of four cyclic silanes Academic Article uri icon

abstract

  • Theoretical computations have been carried out to calculate the potential energy functions for the out-of-plane vibrations of four cyclic silanes, and the results were compared to experimental functions determined from far-infrared data. The experimental and computed ring-puckering potential functions for 1-silacyclopent-3-ene, which are in excellent agreement, are quartic in nature with tiny barriers to planarity. Similarly, the calculated and experimental potential functions for 1,3-disilacyclopent-3-ene are nearly identical. For silacyclopentane and 1,3-disilacyclopentane the calculations predict ring-twisitng barriers of 2493 cm-1 (vs. 2110 cm-1 observed) and 1395 cm-1, respectively. The conformational energies for the bent forms were calculated to be 1467 cm-1 (vs. 1509 cm -1 observed) for the former and 878 cm-1 for the latter relative to the energy of the twist minima. One-dimensional hindered pseudorotational potential energy functions were found to work well for predicting the observed far-infrared spectra for the bending (pseudorotational) vibration. 2014 Elsevier B.V. All rights reserved.

published proceedings

  • CHEMICAL PHYSICS

author list (cited authors)

  • Chun, H. J., Colegrove, L. F., & Laane, J.

citation count

  • 5

complete list of authors

  • Chun, Hye Jin||Colegrove, Lloyd F||Laane, Jaan

publication date

  • March 2014