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231224s2012 xx |||||o 00| ||eng c |
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|a 10.1002/jcc.23000
|2 doi
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|a pubmed25n0724.xml
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|a eng
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|a Yu, Xue-Fang
|e verfasserin
|4 aut
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|a Theoretical study of the excited-state double proton transfer in the (3-methyl-7-azaindole)-(7-azaindole) heterodimer
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|c 2012
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|a Text
|b txt
|2 rdacontent
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|a ƒaComputermedien
|b c
|2 rdamedia
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|a ƒa Online-Ressource
|b cr
|2 rdacarrier
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|a Date Completed 09.10.2012
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|a Date Revised 14.06.2012
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|a published: Print-Electronic
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|a Citation Status MEDLINE
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|a Copyright © 2012 Wiley Periodicals, Inc.
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|a Excited-state double proton transfer (ESDPT) in the (3-methyl-7-azaindole)-(7-azaindole) heterodimer is theoretically investigated by the long-range corrected time-dependent density functional theory method and the complete-active-space second-order perturbation theory method. The calculated potential energy profiles exhibit a lower barrier for the concerted mechanism in the locally excited state than for the stepwise mechanism through the charge-transfer state. This result suggests that the ESDPT in the isolated heterodimer is likely to follow the former mechanism, as has been exhibited for the ESDPT in the homodimer of 7-azaindole
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|a Journal Article
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|a Research Support, Non-U.S. Gov't
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|a 7-azaindole dimer
|2 NLM
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|a Indoles
|2 NLM
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|a Protons
|2 NLM
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|a Yamazaki, Shohei
|e verfasserin
|4 aut
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|a Taketsugu, Tetsuya
|e verfasserin
|4 aut
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|i Enthalten in
|t Journal of computational chemistry
|d 1984
|g 33(2012), 20 vom: 30. Juli, Seite 1701-8
|w (DE-627)NLM098138448
|x 1096-987X
|7 nnas
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|g volume:33
|g year:2012
|g number:20
|g day:30
|g month:07
|g pages:1701-8
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|u http://dx.doi.org/10.1002/jcc.23000
|3 Volltext
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|d 33
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|h 1701-8
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