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Photophysics of Schiff Bases: Theoretical Study of Salicylidene Methylamine.
MedLine Citation:
PMID:  23150465     Owner:  NLM     Status:  Publisher    
Abstract/OtherAbstract:
The proton-transfer reaction in a model aromatic Schiff base, salicylidene methylamine (SMA), in the ground and in the lowest electronically-excited singlet states, is theoretically analyzed with the aid of second-order approximate coupled-cluster model CC2, time-dependent density functional theory (TD-DFT) using the Becke, three-parameter Lee-Yang-Parr (B3LYP) functional, and complete active space perturbation theory CASPT2 electronic structure methods. Computed vertical-absorption spectra for the stable ground-state isomers of SMA fully confirm the photochromism of SMA. The potential-energy profiles of the ground and the lowest excited singlet state are calculated and four photophysically relevant isomeric forms of SMA; α, β, γ, and δ are discussed. The calculations indicate two S(1) /S(0) conical intersections which provide non-adiabatic gates for a radiationless decay to the ground state. The photophysical scheme which emerges from the theoretical study is related to recent experimental results obtained for SMA and its derivatives in the low-temperature argon matrices (J. Grzegorzek, A. Filarowski, Z. Mielke, Phys. Chem. Chem. Phys. 2011, 13, 16596-16605). Our results suggest that aromatic Schiff bases are potential candidates for optically driven molecular switches.
Authors:
Joanna Jankowska; Michał F Rode; Joanna Sadlej; Andrzej L Sobolewski
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Publication Detail:
Type:  JOURNAL ARTICLE     Date:  2012-11-13
Journal Detail:
Title:  Chemphyschem : a European journal of chemical physics and physical chemistry     Volume:  -     ISSN:  1439-7641     ISO Abbreviation:  Chemphyschem     Publication Date:  2012 Nov 
Date Detail:
Created Date:  2012-11-14     Completed Date:  -     Revised Date:  -    
Medline Journal Info:
Nlm Unique ID:  100954211     Medline TA:  Chemphyschem     Country:  -    
Other Details:
Languages:  ENG     Pagination:  -     Citation Subset:  -    
Copyright Information:
Copyright © 2012 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.
Affiliation:
College of Inter-Faculty Individual Studies in Mathematics and Natural Sciences, University of Warsaw, Żwirki i Wigury 93, 02-089 Warsaw (Poland).
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