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Comparative study of radiationless deactivation mechanisms in cytosine and 2,4-diaminopyrimidine

Paper ID Volume ID Publish Year Pages File Format Full-Text
26274 43943 2016 9 PDF Available
Title
Comparative study of radiationless deactivation mechanisms in cytosine and 2,4-diaminopyrimidine
Abstract

•Comparison of the radiationless deactivation processes via ring-puckered S1/S0 conical intersections.•Comparison of the radiationless deactivation processes via S1/S0 conical intersections involving NH bond elongation.•Reaction-path explorations and S1/S0 conical intersections for the phototautomerization process of 2,4-diaminopyrimidine via the photoinduced dissociation-association (PIDA) mechanism.

We present a comparative computational CASPT2 and CC2 study of the deactivation mechanisms of electronically excited cytosine (Cyt) and 2,4-diaminopyrimidine (DAPy). A number of S1/S0 conical intersections exhibiting NH bond elongation were optimized. These conical intersections are accessible from the Franck–Condon region along 1πσ* excited-state reaction paths. We also focus on the phototautomerism of DAPy and propose the photoinduced dissociation-association (PIDA) mechanism for this process. Supplementary experimental results on the UV irradiation of DAPy in acetonitrile solution show tautomerization to imino tautomers. By analyzing differences in the photophysics of the nucleobase Cyt and its analogue DAPy, this study provides new insight into the varying degrees of photostability between nucleobases and their close analogues.

Keywords
Ab initio calculations; Conical intersections; Cytosine; 2,4-Diaminopyrimidine; Excited-state reaction paths; Phototautomerization
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Comparative study of radiationless deactivation mechanisms in cytosine and 2,4-diaminopyrimidine
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Publisher
Database: Elsevier - ScienceDirect
Journal: Journal of Photochemistry and Photobiology A: Chemistry - Volume 321, 1 May 2016, Pages 266–274
Authors
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Subjects
Physical Sciences and Engineering Chemical Engineering Bioengineering
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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