β Scribed by Jon Baker; Krzysztof Wolinski
No coin nor oath required. For personal study only.
Using our recently proposed quantum chemical model to simulate the effect of external forces acting on a molecule (Wolinski and Baker, Mol Phys 2009, 107, 2403), which we subsequently termed enforced geometry optimization (EGO), we investigate structural isomerism in C~14~H~12~, starting from cisβstilbene. By applying an external force to pairs of carbon atoms, one from each βhalfβ of the molecule, we have generated 10 different structural isomers. Each was characterized as a minimum by vibrational analysis. Not only can EGO generate potentially new, metastable isomers it can also provide good initial guesses for transition states connecting the starting and final structures, thus giving an estimate of the stability of the new isomers to rearrangement back to the starting material. In addition to the new isomers, we provide a full set of vibrational fundamentals for cisβ and transβstilbene and 4a,4bβdihydrophenanthrene. The agreement with experimental assignments is excellent, with mean average deviations for the stilbenes of 5.0 cm^β1^ or less. Β© 2010 Wiley Periodicals, Inc. J Comput Chem, 2010
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