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231225s2018 xx |||||o 00| ||eng c |
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|a 10.1002/jcc.25169
|2 doi
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|a pubmed24n0934.xml
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|a eng
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| 100 |
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|a Shiraogawa, Takafumi
|e verfasserin
|4 aut
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| 245 |
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|a Frenkel-exciton decomposition analysis of circular dichroism and circularly polarized luminescence for multichromophoric systems
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|c 2018
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|a Text
|b txt
|2 rdacontent
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|a ƒaComputermedien
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|2 rdamedia
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|a ƒa Online-Ressource
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|a Date Completed 09.09.2019
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|a Date Revised 09.09.2019
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|a published: Print-Electronic
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|a Citation Status PubMed-not-MEDLINE
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|a © 2018 Wiley Periodicals, Inc.
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|a Recently, a method to calculate the absorption and circular dichroism (CD) spectra based on the exciton coupling has been developed. In this work, the method was utilized for the decomposition of the CD and circularly polarized luminescence (CPL) spectra of a multichromophoric system into chromophore contributions for recently developed through-space conjugated oligomers. The method which has been implemented using rotatory strength in the velocity form and therefore it is gauge-invariant, enables us to evaluate the contribution from each chromophoric unit and locally excited state to the CD and CPL spectra of the total system. The excitonic calculations suitably reproduce the full calculations of the system, as well as the experimental results. We demonstrate that the interactions between electric transition dipole moments of adjacent chromophoric units are crucial in the CD and CPL spectra of the multichromophoric systems, while the interactions between electric and magnetic transition dipole moments are not negligible. © 2018 Wiley Periodicals, Inc
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|a Journal Article
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|a Research Support, Non-U.S. Gov't
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| 650 |
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4 |
|a TD-DFT
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4 |
|a circular dichroism
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4 |
|a circularly polarized luminescence
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|a exciton coupling
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| 650 |
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4 |
|a through-space conjugated oligomer
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1 |
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|a Ehara, Masahiro
|e verfasserin
|4 aut
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| 700 |
1 |
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|a Jurinovich, Sandro
|e verfasserin
|4 aut
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| 700 |
1 |
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|a Cupellini, Lorenzo
|e verfasserin
|4 aut
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| 700 |
1 |
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|a Mennucci, Benedetta
|e verfasserin
|4 aut
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| 773 |
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|i Enthalten in
|t Journal of computational chemistry
|d 1984
|g 39(2018), 16 vom: 15. Juni, Seite 931-935
|w (DE-627)NLM098138448
|x 1096-987X
|7 nnns
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| 773 |
1 |
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|g volume:39
|g year:2018
|g number:16
|g day:15
|g month:06
|g pages:931-935
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|u http://dx.doi.org/10.1002/jcc.25169
|3 Volltext
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