Bicycle-pedal isomerization in a rhodopsin chromophore model

Igor Schapiro, Oliver Weingart, Volker Buss*

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

56 Scopus citations

Abstract

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-doublebond isomerization is barrierless for the conrotatory and disrotatory pathway.

Original languageAmerican English
Pages (from-to)16-17
Number of pages2
JournalJournal of the American Chemical Society
Volume131
Issue number1
DOIs
StatePublished - 14 Jan 2009
Externally publishedYes

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