Campus Units

Chemistry

Document Type

Article

Publication Version

Published Version

Publication Date

1-2001

Journal or Book Title

Journal of Physical Chemistry A

Volume

105

Issue

6

First Page

1057

Last Page

1060

DOI

10.1021/jp0035941

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.

Comments

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

Copyright Owner

American Chemical Society

Language

en

File Format

application/pdf

Included in

Chemistry Commons

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