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Photophysics and photochemistry of thymine deoxy-dinucleotide in water: A PCM/TD-DFT quantum mechanical study (53 views)

Improta R

J Phys Chem B (ISSN: 1520-6106, 1520-5207, 1520-5207electronic), 2012 Dec 13; 116(49): 14261-14274.

Abstract
We here report a fully quantum mechanical study of the main photochemical and photophysical decay routes in aqueous solution of thymine deoxy-dinucleotide (TpT- and TpTNa) and of its analogue locked in C3-endo puckering, characterizing five different representative backbone conformers and discussing the chemical physical effects modulating the yield of the different photoproducts. Our approach is based on time-dependent DFT calculations, using the last generation M052X functional, whereas solvent effects are included by means of the polarizable continuum model. Especially when at least one of the sugars adopts C3-endo puckering, a barrierless path on the bright ππ* excitons leads to the S1/S0 crossing region corresponding to the formation of cyclobutane pyrimidine dimer. Charge transfer excited states involving the transfer of an electron from the 5′ Thy toward the 3′ Thy are involved in the formation of the oxetane intermediate in the path leading to 6-4 pyrimidine pyrimidinone adducts. A non-negligible energy barrier is associated with this latter pathway, which is possible only when one of the two nucleotides adopts C2-endo puckering. Monomer-like decay pathways, involving ππ* or nπ* excited states localized on a single base, are shown to be operative also for loosely stacked bases. © 2012 American Chemical Society.

Affiliations ▼
*** IBB - CNR Affiliation

CNR-Consiglio Nazionale Delle Ricerche, Istituto di Biostrutture Biommagini (IBB-CNR), Via Mezzocannone 16, I-80134 Napoli, Italy

Details ▼
Impact factor: 3.607, 5-year impact factor: 3.702

Paper type: Journal Article,

Keywords: Charge-Transfer Excited State, Cyclobutane Pyrimidine Dimers, Oxetanes, Photophysical, Photoproducts, Physical Effects, Polarizable Continuum Model, Quantum-Mechanical Study, Solvent Effects, Time-Dependent Dft, Aromatic Compounds, Charge Transfer, Continuum Mechanics, Density Functional Theory, Quantum Theory, Nucleotides, Drug Derivative, Thymine, Water, Article, Chemical Structure, Chemistry, Photochemistry, Molecular, Photochemical Processes, Time Factors,

Url: http://www.scopus.com/inward/record.url?eid=2-s2.0-84870975159&partnerID=40&md5=66f3a7972daddf06c1b7383394c03836

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Churchill, C. D. M., Wetmore, S. D., (2011) Phys. Chem. Chem. Phys., 13, pp. 16373-16383

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1 Records (1 excluding Abstracts and Conferences).
Total impact factor: 9.674 (9.674 excluding Abstracts and Conferences).
Total 5-year impact factor: 10.563 (10.563 excluding Abstracts and Conferences).



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