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- Title
Quantum yields and potential energy surfaces: a theoretical study.
- Authors
Nakamura, Shinichiro; Kobayashi, Takao; Takata, Atsushi; Uchida, Kingo; Asano, Yukako; Murakami, Akinori; Goldberg, Alexander; Guillaumont, Dominique; Yokojima, Satoshi; Kobatake, Seiya; Irie, Masahiro
- Abstract
A theoretical study on quantum yields (QYs) of the photochromic cyclization and cycloreversion reactions is presented. It is shown that the thermodynamic relative stability of various energy minima on the ground state is primarily important for the cyclization reactions. On the other hand, the profile of the excited state potential energy surfaces (PESs) and the locations of conical intersections (CI) are important for the cycloreversion reactions. Copyright © 2007 John Wiley & Sons, Ltd.
- Subjects
PHOTOCHROMISM; POTENTIAL energy surfaces; RING formation (Chemistry); QUANTUM chemistry; PHYSICAL &; theoretical chemistry
- Publication
Journal of Physical Organic Chemistry, 2007, Vol 20, Issue 11, p821
- ISSN
0894-3230
- Publication type
Article
- DOI
10.1002/poc.1245