PMID- 29727036
OWN - NLM
STAT- MEDLINE
DCOM- 20190917
LR  - 20190917
IS  - 1096-987X (Electronic)
IS  - 0192-8651 (Linking)
VI  - 39
IP  - 22
DP  - 2018 Aug 15
TI  - Initial excited-state relaxation of locked retinal protonated schiff base 
      chromophore. An insight from coupled cluster and multireference perturbation 
      theory calculations.
PG  - 1720-1727
LID - 10.1002/jcc.25346 [doi]
AB  - The initial S(1) excited-state relaxation of retinal protonated Schiff base 
      (RPSB) analog with central C11C12 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 S(1) 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. (c) 2018 Wiley Periodicals, 
      Inc.
CI  - (c) 2018 Wiley Periodicals, Inc.
FAU - Grabarek, Dawid
AU  - Grabarek D
AUID- ORCID: 0000-0001-5815-9987
AD  - Advanced Materials Engineering and Modelling Group, Wroclaw University of Science 
      and Technology, Wyb. Wyspianskiego 27, Wroclaw, 50-370, Poland.
FAU - Andruniow, Tadeusz
AU  - Andruniow T
AUID- ORCID: 0000-0002-2215-5287
AD  - Advanced Materials Engineering and Modelling Group, Wroclaw University of Science 
      and Technology, Wyb. Wyspianskiego 27, Wroclaw, 50-370, Poland.
LA  - eng
PT  - Journal Article
PT  - Research Support, Non-U.S. Gov't
DEP - 20180504
PL  - United States
TA  - J Comput Chem
JT  - Journal of computational chemistry
JID - 9878362
RN  - 0 (Protons)
RN  - 0 (Schiff Bases)
SB  - IM
MH  - Models, Molecular
MH  - Molecular Structure
MH  - *Protons
MH  - Schiff Bases/*chemistry
OTO - NOTNLM
OT  - CC2
OT  - MS-CASPT2
OT  - XMCQDPT2
OT  - XMS-CASPT2
OT  - absorption
OT  - adiabatic energies
OT  - emission
OT  - locked retinal protonated Schiff base
EDAT- 2018/05/05 06:00
MHDA- 2019/09/19 06:00
CRDT- 2018/05/05 06:00
PHST- 2018/02/16 00:00 [received]
PHST- 2018/04/06 00:00 [revised]
PHST- 2018/04/12 00:00 [accepted]
PHST- 2018/05/05 06:00 [pubmed]
PHST- 2019/09/19 06:00 [medline]
PHST- 2018/05/05 06:00 [entrez]
AID - 10.1002/jcc.25346 [doi]
PST - ppublish
SO  - J Comput Chem. 2018 Aug 15;39(22):1720-1727. doi: 10.1002/jcc.25346. Epub 2018 
      May 4.