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Quantum yields and potential energy surfaces: a theoretical study
Author(s) -
Nakamura Shinichiro,
Kobayashi Takao,
Takata Atsushi,
Uchida Kingo,
Asano Yukako,
Murakami Akinori,
Goldberg Alexander,
Guillaumont Dominique,
Yokojima Satoshi,
Kobatake Seiya,
Irie Masahiro
Publication year - 2007
Publication title -
journal of physical organic chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.325
H-Index - 66
eISSN - 1099-1395
pISSN - 0894-3230
DOI - 10.1002/poc.1245
Subject(s) - chemistry , excited state , photochromism , potential energy , quantum , maxima and minima , ground state , conical surface , potential energy surface , computational chemistry , photochemistry , quantum mechanics , molecule , physics , geometry , organic chemistry , mathematical analysis , mathematics
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.