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Molecules 2017, 22(6), 998; doi:10.3390/molecules22060998

Photophysics and Photochemistry of Canonical Nucleobases’ Thioanalogs: From Quantum Mechanical Studies to Time Resolved Experiments

1
Departamento de Química, Módulo 13, Universidad Autónoma de Madrid, Madrid 28049, Spain
2
Istituto Biostrutture e Bioimmagini-Consiglio Nazionale delle Ricerche, Via Mezzocannone 16, Napoli I-80134, Italy
3
Institute for Advanced Research in Chemical Sciences (IADCHEM), Universidad Autónoma de Madrid, Madrid 28049, Spain
*
Authors to whom correspondence should be addressed.
Received: 7 May 2017 / Revised: 10 June 2017 / Accepted: 12 June 2017 / Published: 18 June 2017
(This article belongs to the Special Issue Experimental and Computational Photochemistry of Bioorganic Molecules)
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Abstract

Interest in understanding the photophysics and photochemistry of thiated nucleobases has been awakened because of their possible involvement in primordial RNA or their potential use as photosensitizers in medicinal chemistry. The interpretation of the photodynamics of these systems, conditioned by their intricate potential energy surfaces, requires the powerful interplay between experimental measurements and state of the art molecular simulations. In this review, we provide an overview on the photophysics of natural nucleobases’ thioanalogs, which covers the last 30 years and both experimental and computational contributions. For all the canonical nucleobase’s thioanalogs, we have compiled the main steady state absorption and emission features and their interpretation in terms of theoretical calculations. Then, we revise the main topographical features, including stationary points and interstate crossings, of their potential energy surfaces based on quantum mechanical calculations and we conclude, by combining the outcome of different spectroscopic techniques and molecular dynamics simulations, with the mechanism by which these nucleobase analogs populate their triplet excited states, which are at the origin of their photosensitizing properties. View Full-Text
Keywords: nucleobase derivatives; thionation; interstate crossings; singlet oxygen; ab initio calculations; photoexcited dynamics; time resolved spectroscopy nucleobase derivatives; thionation; interstate crossings; singlet oxygen; ab initio calculations; photoexcited dynamics; time resolved spectroscopy
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This is an open access article distributed under the Creative Commons Attribution License which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited. (CC BY 4.0).

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Arslancan, S.; Martínez-Fernández, L.; Corral, I. Photophysics and Photochemistry of Canonical Nucleobases’ Thioanalogs: From Quantum Mechanical Studies to Time Resolved Experiments. Molecules 2017, 22, 998.

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