Role of structural flexibility in the fluorescence and photochromism of salicylideneaniline: the general scheme of the phototransformations

The mechanism of light-induced transformation in the salicylideneaniline molecule was studied by semiempirical PM3 calculations. The structures and energies of the minima and saddle points (transition states) on the S 0, S 1 and T 1 potential energy hypersurfaces (PESs) were obtained, together with...

Full description

Saved in:
Bibliographic Details
Published in:Journal of photochemistry and photobiology. A, Chemistry. Chemistry., 1997-11, Vol.110 (3), p.267-270
Main Authors: Kletskii, M.E., Millov, A.A., Metelitsa, A.V., Knyazhansky, M.I.
Format: Article
Language:English
Subjects:
Anomalous Stokes shift
Excited state intramolecular proton transfer (ESIPT)
Fluorescence
Photochromism
Photocoloured structures
Potential energy surfaces
Salicylideneaniline
Twisted intramolecular charge transfer (TICT)
“Post-TICT” structures
Citations: Items that this one cites
Items that cite this one
Online Access:Get full text
Tags: Add Tag
No Tags, Be the first to tag this record!
Description
Summary:The mechanism of light-induced transformation in the salicylideneaniline molecule was studied by semiempirical PM3 calculations. The structures and energies of the minima and saddle points (transition states) on the S 0, S 1 and T 1 potential energy hypersurfaces (PESs) were obtained, together with the gradient lines on the PESs. The structure-energy scheme was compared with the experimental findings. According to the results obtained, the following principle processes are observed: fast S 1 excited state intramolecular proton transfer (ESIPT), followed by typical ESIPT fluorescence; the formation of two S 1 twisted intramolecular charge transfer (TICT) structures which quench the ESIPT fluorescence; the diabatic formation of two ground state metastable coloured “post-TICT” structures responsible for photochromism.
ISSN:1010-6030
1873-2666
DOI:10.1016/S1010-6030(97)00196-2