Theoretical study of the excited-state double proton transfer in the (3-methyl-7-azaindole)-(7-azaindole) heterodimer
Copyright © 2012 Wiley Periodicals, Inc.
| Veröffentlicht in: | Journal of computational chemistry. - 1984. - 33(2012), 20 vom: 30. Juli, Seite 1701-8 |
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| Format: | Online-Aufsatz |
| Sprache: | English |
| Veröffentlicht: |
2012
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| Zugriff auf das übergeordnete Werk: | Journal of computational chemistry |
| Schlagworte: | Journal Article Research Support, Non-U.S. Gov't 7-azaindole dimer Indoles Protons |
| Zusammenfassung: | Copyright © 2012 Wiley Periodicals, Inc. 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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| Beschreibung: | Date Completed 09.10.2012 Date Revised 14.06.2012 published: Print-Electronic Citation Status MEDLINE |
| ISSN: | 1096-987X |
| DOI: | 10.1002/jcc.23000 |