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Interconversions of Z-1,3,5-hexatriene conformers: A theoretical study

✍ Scribed by Debora Henseler; Rupert Rebentisch; Georg Hohlneicher

Publisher: John Wiley and Sons
Year: 1999
Tongue: English
Weight: 351 KB
Volume: 72
Category: Article
ISSN: 0020-7608
DOI: 10.1002/(sici)1097-461x(1999)72:4<295::aid-qua12>3.0.co;2-u

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✦ Synopsis

A two-dimensional potential-energy surface was calculated for the ground state of Z-1,3,5-hexatriene in order to study the conformational relaxation after its photochemical formation from 1,3-cyclohexadiene. The potential-energy surface was scanned along both C-C single bond torsional angles while all other internal coordinates were optimized at the DFTrB3LYPr6-31G UU level. The three conformational minima corresponding to cZc-, tZc-, and tZt-hexatriene as well as four transition states were localized and characterized. The various interconnecting reaction pathways were determined by IRC calculations. The rate constants obtained from the calculated activation barriers are compared to experimental results.

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