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Theoretical investigation on the fast kinetics mechanism for vibronically activated photochromism in benzopyrans. The role of the conical intersection topology in driving the mode enhanced photoproducts

Paper ID Volume ID Publish Year Pages File Format Full-Text
26567 43963 2014 7 PDF Available
Title
Theoretical investigation on the fast kinetics mechanism for vibronically activated photochromism in benzopyrans. The role of the conical intersection topology in driving the mode enhanced photoproducts
Abstract

•Reactive pathways in the photochromism of chromenes.•Quantum yield dependence on the excitation wavelength (vibronic effect).•Photophysics of chromenes.•Active mode projection, at critical points, in the reactive coordinate.

The photophysics of the 2H-chromene (CF), was revisited in order to rationalize the vibronic effect, in particular the fluorescence quantum yields dependence on the excitation wavelength to the lowest singlet excited state (S1). A Full topological analysis of the potential energy surface (PES) is carried out at CIS level with CR-EOMCCSD(T) excitation energies computed at all relevant points in the PES. Particular attention is given to the topology of the conical intersection to rationalize the dynamics of the diabatic deactivation, through the seam of a conic intersection, to the ground state of the two coloured photo-product or the regeneration of the closed form.

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Keywords
Photochromism; Benzopyrans; Vibronic effect; Fast kinetics
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Theoretical investigation on the fast kinetics mechanism for vibronically activated photochromism in benzopyrans. The role of the conical intersection topology in driving the mode enhanced photoproducts
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Publisher
Database: Elsevier - ScienceDirect
Journal: Journal of Photochemistry and Photobiology A: Chemistry - Volume 289, 1 September 2014, Pages 66–72
Authors
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Subjects
Physical Sciences and Engineering Chemical Engineering Bioengineering
Get Full-Text Now
Don't Miss Today's Special Offer
Price was $35.95
You save - $31
Price after discount Only $4.95
100% Money Back Guarantee
Full-text PDF Download
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Any Questions? feel free to contact us