Theoretical calculations and vibrational potential energy surface of 4-silaspiro(3,3)heptane.
Theoretical computations have been carried out on 4-silaspiro(3,3)heptane (SSH) in order to calculate its molecular structure and conformational energies. The molecule has two puckered four-membered rings with dihedral angles of 34.2° and a tilt angle of 9.4° between the two rings. Energy calculations were carried out for different conformations of SSH. These results allowed the generation of a two-dimensional ring-puckering potential energy surface (PES) of the form V = a(x1 (4) + x2 (4)) - b(x1 (2) + x2 (2)) + cx1 (2)x2 (2), where x1 and x2 are the ring-puckering coordinates for the two rings. The presence of sufficiently high potential energy barriers prevents the molecule from undergoing pseudorotation. The quantum states, wave functions, and predicted spectra resulting from the PESs were calculated.
Department of Chemistry, Texas A&M University, College Station, Texas 77843-3255, USA.
Esther J
EJ
Ocola
Department of Chemistry, Texas A&M University, College Station, Texas 77843-3255, USA.
Cross
C
Medders
Department of Military Technology, Finnish National Defence University, P.O. Box 7, 00861 Helsinki, Finland.
Niklas
N
Meinander
Department of Chemistry, Texas A&M University, College Station, Texas 77843-3255, USA.
Jaan
J
Laane