Kinetically stable high-energy isomers of C14H12 and C12H10N2 derived from cis-stilbene and cis-azobenzene |
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Authors: | Jon Baker and Krzysztof Wolinski |
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Institution: | (1) Parallel Quantum Solutions, 2013 Green Acres Road, Suite A, Fayetteville, AR 72703, USA;(2) Department of Chemistry, Maria Curie-Sklodowska University, pl. Maria Curie-Sklodowska 3, 20-031 Lublin, Poland |
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Abstract: | Following on from our recent enforced geometry optimization (EGO) investigation of isomerization in cis-stilbene (J Comput Chem, in press) we report the discovery of two interesting new, symmetrical “fused sandwich” isomers of both cis-stilbene and the related cis-azobenzene. The isomers were obtained by applying external forces to pairs of carbon atoms from each of the benzene rings
in cis-stilbene and cis-azobenzene simultaneously, and are all at least 100 kcal mol-1 higher in energy than the starting material. Each new structure was characterized as a minimum by vibrational analysis. Despite
their high energy, all of the new isomers appear to be kinetically stable with respect to rearrangement back to cis-stilbene or cis-azobenzene, respectively. |
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