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231224s2015 xx |||||o 00| ||eng c |
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7 |
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|a 10.1002/jcc.23778
|2 doi
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|a pubmed24n0812.xml
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|a (DE-627)NLM243692757
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|a (NLM)25413342
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|a DE-627
|b ger
|c DE-627
|e rakwb
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|a eng
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| 100 |
1 |
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|a Huang, Jing
|e verfasserin
|4 aut
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| 245 |
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|a Theoretical analysis of excited states and energy transfer mechanism in conjugated dendrimers
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|c 2015
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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
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|2 rdacarrier
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|a Date Completed 08.09.2015
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|a Date Revised 02.10.2015
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|a published: Print-Electronic
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|a ErratumIn: J Comput Chem. 2015 Sep 15;36(24):1858. - PMID 26255784
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|a Citation Status MEDLINE
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|a © 2014 Wiley Periodicals, Inc.
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|a 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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|a Journal Article
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|a Research Support, Non-U.S. Gov't
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|a DFT/MRCI
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|a TDDFT
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|a local excitation and charge-transfer excitation
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|a spin-component scaling modification ADC(2) (SCS-ADC(2))
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|a transition density matrix
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|a tree-like conjugated molecules
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| 650 |
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|a Dendrimers
|2 NLM
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| 700 |
1 |
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|a Du, Likai
|e verfasserin
|4 aut
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| 700 |
1 |
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|a Hu, Deping
|e verfasserin
|4 aut
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| 700 |
1 |
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|a Lan, Zhenggang
|e verfasserin
|4 aut
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| 773 |
0 |
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|i Enthalten in
|t Journal of computational chemistry
|d 1984
|g 36(2015), 3 vom: 30. Jan., Seite 151-63
|w (DE-627)NLM098138448
|x 1096-987X
|7 nnns
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| 773 |
1 |
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|g volume:36
|g year:2015
|g number:3
|g day:30
|g month:01
|g pages:151-63
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|u http://dx.doi.org/10.1002/jcc.23778
|3 Volltext
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