The STO 3G MO structure and internal rotational potential of benzophenone
- 15 November 1986
- journal article
- Published by AIP Publishing in The Journal of Chemical Physics
- Vol. 85 (10) , 6249-6250
- https://doi.org/10.1063/1.451453
Abstract
Extensive geometry-optimized STO 3G MO computations yield C2 symmetry and 32° for the twist angles of the phenyl groups in benzophenone. For the planar molecule the internal rotational barrier is 33.7 kJ/mol and is 24.6 kJ/mol for a twist angle of 90°. The expectation value of the twist angle is therefore very near 32° at 298 K; implying that, in the crystal, packing forces cause only a minor perturbation of the conformation, the angle being 30° in the solid. An energy profile for non-C2 symmetry is also computed.Keywords
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