Coupling of Large-Amplitude Side Chain Motions to the Excited-State H-Atom Transfer of Perylene Quinones: Application of Theory and Experiment to Calphostin C

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2001-01-01
Authors
Gordon, Mark
Datta, Anindya
Bandyopadhyay, Pradipta
Wen, Jin
Petrich, Jacob
Petrich, Jacob
Gordon, Mark
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Abstract

The excited-state intramolecular H-atom transfer reactions of hypocrellins B and A are compared with those of calphostin C. On the basis of the results of transient absorption measurements and ab initio quantum mechanical calculations, it is concluded that large-amplitude conformational changes are coupled to the H-atom transfer in calphostin C, just as they are in hypocrellins A and B. The calculations on this very large molecule with a very complex ground electronic state potential energy surface were made possible by the use of highly scalable electronic structure theory codes on large parallel computers.

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Reprinted (adapted) with permission from Journal of Physical Chemistry A 105 (2001): 1057, doi:10.1021/jp0035941. Copyright 2001 American Chemical Society.

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