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A TDDFT study of the excited-state intramolecular proton transfer of 1,3-bis(2-pyridylimino)-4,7-dihydroxyisoindole

Paper ID Volume ID Publish Year Pages File Format Full-Text
26946 43988 2014 7 PDF Available
Title
A TDDFT study of the excited-state intramolecular proton transfer of 1,3-bis(2-pyridylimino)-4,7-dihydroxyisoindole
Abstract

•We investigate the GSDPT and ESDPT of compound 1.•The transition state for GSDPT and ESDPT of compound 1 has been located.•GSDPT of compound 1 cannot occur due to the high energy barrier.•ESDPT of compound 1 tends to take place stepwise.

The ground and excited state geometries, as well as the excitation and emission energies of 1,3-bis(2-pyridylimino)-4,7-dihydroxyisoindole (1), a derivative of 1,3-bis(2-pyridylimino)isoin-doline (BPI), are investigated in dichloromethane using density functional theory (DFT) and time-dependent density functional theory (TD-DFT). The theoretical results are in good agreement with the experimental data of the ground state geometries and the absorption and emission spectrum of BPI derivatives. Particularly, we investigate the ground and excited state double proton transfer (GSDPT and ESDPT) processes of compound 1 by using the relaxed potential energy surface scan and optimization of transition states. The theoretical energy profile indicates that the ESDPT of compound 1 is inclined to take place stepwise rather than concertedly.

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Keywords
Time-dependent density functional theory; Excited state double proton transfer (ESDPT); Stepwise mechanism
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A TDDFT study of the excited-state intramolecular proton transfer of 1,3-bis(2-pyridylimino)-4,7-dihydroxyisoindole
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Publisher
Database: Elsevier - ScienceDirect
Journal: Journal of Photochemistry and Photobiology A: Chemistry - Volume 290, 15 September 2014, Pages 109–115
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
Online Support
Any Questions? feel free to contact us