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231225s2018 xx |||||o 00| ||eng c |
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|a 10.1002/jcc.25346
|2 doi
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|a pubmed24n0945.xml
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|a (DE-627)NLM283741686
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|a (NLM)29727036
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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 |
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|a Grabarek, Dawid
|e verfasserin
|4 aut
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|a Initial excited-state relaxation of locked retinal protonated schiff base chromophore. An insight from coupled cluster and multireference perturbation theory calculations
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|c 2018
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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 17.09.2019
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|a Date Revised 17.09.2019
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|a published: Print-Electronic
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|a Citation Status MEDLINE
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|a © 2018 Wiley Periodicals, Inc.
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|a The initial S1 excited-state relaxation of retinal protonated Schiff base (RPSB) analog with central C11C12 double bond locked by eight-membered ring (locked-11.8) was investigated by means of multireference perturbation theory methods (XMCQDPT2, XMS-CASPT2, MS-CASPT2) as well as single-reference coupled-cluster CC2 method. The analysis of XMCQDPT2-based geometries reveals rather weak coupling between in-plane and out-of-plane structural evolution and minor energetical relaxation of three locked-11.8 conformers. Therefore, a strong coupling between bonds length inversion and backbone out-of-plane deformation resulting in a very steep S1 energy profile predicted by CASSCF/CASPT2 calculations is in clear contradiction with the reference XMCQDPT2 results. Even though CC2 method predicts good quality ground-state structures, the excited-state structures display more advanced torsional deformation leading to ca. 0.2 eV exaggerated energy relaxation and significantly red shifted (0.4-0.7 eV) emission maxima. According to our findings, the initial photoisomerization process in locked-11.8, and possibly in other RPSB analogs, studied fully (both geometries and energies) by multireference perturbation theory may be somewhat slower than predicted by CASSCF/CASPT2 or CC2 methods. © 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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|a CC2
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|a MS-CASPT2
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| 650 |
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|a XMCQDPT2
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| 650 |
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|a XMS-CASPT2
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| 650 |
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|a absorption
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|a adiabatic energies
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|a emission
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|a locked retinal protonated Schiff base
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|a Protons
|2 NLM
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| 650 |
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|a Schiff Bases
|2 NLM
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| 700 |
1 |
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|a Andruniów, Tadeusz
|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), 22 vom: 15. Aug., Seite 1720-1727
|w (DE-627)NLM098138448
|x 1096-987X
|7 nnns
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| 773 |
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|g volume:39
|g year:2018
|g number:22
|g day:15
|g month:08
|g pages:1720-1727
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|u http://dx.doi.org/10.1002/jcc.25346
|3 Volltext
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