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Quantum Chemistry

Kinetically stable high-energy isomers of C14H12 and C12H10N2 derived from cis-stilbene and cis-azobenzene.

PubMed
Authors: Baker J, Wolinski K

Year

2011

Paper ID

12308

Status

Peer-reviewed

Abstract Read

~2 min

Abstract Words

112

Citations

12

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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  • 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...

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References & Citation Signals

[1] DOI https://doi.org/10.1007/s00894-010-0835-0 [2] Publisher https://pubmed.ncbi.nlm.nih.gov/20839019/

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