Microwave and quantum chemical study of allyldifluorosilane (H(2)C=CHCH(2)SiF(2)H).
The microwave spectrum of allyldifluorosilane (H(2)C=CHCH(2)SiF(2)H) has been investigated for the first time in the 28-80 GHz spectral interval at a temperature of -30 degrees C. The spectrum of the ground vibrational state of one conformer characterized by an anticlinal orientation for the C=C-C-Si chain of atoms and a synclinal conformation for the C-C-Si-H link has been assigned. This rotamer was found to be at least 2 kJ/mol more stable than further rotameric forms. The spectroscopic investigation has been augmented with quantum chemical calculations employing the MP2 and B3LYP methods using the 6-311++G(3df,3pd) basis set. The theoretical predictions are generally in good agreement with the experimental results.
Møllendal
Harald
H
Centre for Theoretical and Computational Chemistry (CTCC), Department of Chemistry, University of Oslo, P.O. Box 1033 Blindern, NO-0315 Oslo, Norway. harald.mollendal@kjemi.uio.no
Samdal
Svein
S
Guirgis
Gamil A
GA
Wurrey
Charles J
CJ