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Molecules 2013, 18(5), 5091-5103; doi:10.3390/molecules18055091

Potential Energy Surfaces and Quantum Yields for Photochromic Diarylethene Reactions

1,* , 2 and 1
1 RIKEN Research Cluster for Innovation, Nakamura Laboratory, 2-1 Hirosawa Wako, Saitama 351-0198, Japan 2 Department of Materials Chemistry, Faculty of Science and Technology, Ryukoku University, Seta, Otsu 520-2194, Japan
* Author to whom correspondence should be addressed.
Received: 5 February 2013 / Revised: 18 April 2013 / Accepted: 19 April 2013 / Published: 2 May 2013
(This article belongs to the Special Issue New Trends in Photochemistry)
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Photochromic diarylethenes (DAEs) are among the most promising molecular switching systems for future molecular electronics. Numerous derivatives have been synthesized recently, and experimental quantum yields (QYs) have been reported for two categories of them. Although the QY is one of the most important properties in various applications, it is also the most difficult property to predict before a molecule is actually synthesized. We have previously reported preliminary theoretical studies on what determines the QYs in both categories of DAE derivatives. Here, reflecting theoretical analyses of potential energy surfaces and recent experimental results, a rational explanation of the general guiding principle for QY design is presented for future molecular design.
Keywords: diarylethene; photochromism; quantum yield; theoretical study diarylethene; photochromism; quantum yield; theoretical study
This is an open access article distributed under the Creative Commons Attribution License which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited.

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Nakamura, S.; Uchida, K.; Hatakeyama, M. Potential Energy Surfaces and Quantum Yields for Photochromic Diarylethene Reactions. Molecules 2013, 18, 5091-5103.

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