Bicycle-pedal isomerization in a rhodopsin chromophore model

Igor Schapiro; Oliver Weingart; Volker Buss

doi:10.1021/ja805586z

Bicycle-pedal isomerization in a rhodopsin chromophore model

Igor Schapiro, Oliver Weingart, Volker Buss^*

^*Corresponding author for this work

Research output: Contribution to journal › Article › peer-review

58 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 language	English
Pages (from-to)	16-17
Number of pages	2
Journal	Journal of the American Chemical Society
Volume	131
Issue number	1
DOIs	https://doi.org/10.1021/ja805586z
State	Published - 14 Jan 2009
Externally published	Yes

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10.1021/ja805586z

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AB - 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.

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Bicycle-pedal isomerization in a rhodopsin chromophore model

Abstract

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