| Photophysics of Schiff Bases: Theoretical Study of Salicylidene Methylamine. | |
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MedLine Citation:
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PMID: 23150465 Owner: NLM Status: Publisher |
Abstract/OtherAbstract:
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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. |
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Authors:
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Joanna Jankowska; Michał F Rode; Joanna Sadlej; Andrzej L Sobolewski |
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Publication Detail:
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Type: JOURNAL ARTICLE Date: 2012-11-13 |
Journal Detail:
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Title: Chemphyschem : a European journal of chemical physics and physical chemistry Volume: - ISSN: 1439-7641 ISO Abbreviation: Chemphyschem Publication Date: 2012 Nov |
Date Detail:
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Created Date: 2012-11-14 Completed Date: - Revised Date: - |
Medline Journal Info:
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Nlm Unique ID: 100954211 Medline TA: Chemphyschem Country: - |
Other Details:
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Languages: ENG Pagination: - Citation Subset: - |
Copyright Information:
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Copyright © 2012 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim. |
Affiliation:
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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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From MEDLINE®/PubMed®, a database of the U.S. National Library of Medicine
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