期刊
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
卷 131, 期 1, 页码 16-+出版社
AMER CHEMICAL SOC
DOI: 10.1021/ja805586z
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- DFG Forschergruppe Retinal Protein Action
Probing the isomerization of a retinal chromophore model we have found the first ab initio realization of the so-called bicycle-pedal mechanism. In an ensemble of 47 starting geometries generated by ground-state zero-point-energy sampling one single. trajectory followed the aforementioned reaction mode which was proposed by Warshel in 1976. Furthermore restrained optimization of synchronous rotation mode shows that two-double-bond isomerization is barrierless for the conrotatory and disrotatory pathway.
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