Theoretical analysis of excited states and energy transfer mechanism in conjugated dendrimers
© 2014 Wiley Periodicals, Inc.
| Veröffentlicht in: | Journal of computational chemistry. - 1984. - 36(2015), 3 vom: 30. Jan., Seite 151-63 |
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| Weitere Verfasser: | , , |
| Format: | Online-Aufsatz |
| Sprache: | English |
| Veröffentlicht: |
2015
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| Zugriff auf das übergeordnete Werk: | Journal of computational chemistry |
| Schlagworte: | Journal Article Research Support, Non-U.S. Gov't DFT/MRCI TDDFT local excitation and charge-transfer excitation spin-component scaling modification ADC(2) (SCS-ADC(2)) transition density matrix tree-like conjugated molecules Dendrimers |
| Zusammenfassung: | © 2014 Wiley Periodicals, Inc. The excited states of the phenylene ethynylene dendrimer are investigated comprehensively by various electronic-structure methods. Several computational methods, including SCS-ADC(2), TDHF, TDDFT with different functionals (B3LYP, BH&HLYP, CAM-B3LYP), and DFT/MRCI, are applied in systematic calculations. The theoretical approach based on the one-electron transition density matrix is used to understand the electronic characters of excited states, particularly the contributions of local excitations and charge-transfer excitations within all interacting conjugated branches. Furthermore, the potential energy curves of low-lying electronic states as the functions of ethynylene bonds are constructed at different theoretical levels. This work provides us theoretical insights on the intramolecular excited-state energy transfer mechanism of the dendrimers at the state-of-the-art electronic-structure theories |
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| Beschreibung: | Date Completed 08.09.2015 Date Revised 02.10.2015 published: Print-Electronic ErratumIn: J Comput Chem. 2015 Sep 15;36(24):1858. - PMID 26255784 Citation Status MEDLINE |
| ISSN: | 1096-987X |
| DOI: | 10.1002/jcc.23778 |