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PCM/TD-DFT study of the two lowest excited states of uracil derivatives in solution: The effect of the functional and of the cavity model (45 views)

Improta R, Barone V

J Mol Struct Theochem (ISSN: 0166-1280), 2009 Nov 30; 914(1-3): 87-93.

Abstract
The Vertical Excitation Energies of the two lowest energy excited electronic states of uracil and 5,fluoro-uracil have been computed in water and acetonitrile at the PCM/TD-DFT level by using four different density functionals and different PCM models. PBE0, LC-ωPBE, CAM-B3LYP, and M05-2X functionals provide similar results, and agree in predicting that a fluoro substituent stabilizes the spectroscopic state, a π → π* transition, with respect to the lowest energy dark excited state, with n → π* character. State-Specific PCM/TD-DFT calculations are confirmed to provide a more reliable estimate of solvent effect than Linear Response PCM/TD-DFT calculations. Finally, the energy difference between the excited electronic states noticeably depends on the size of the solute cavity used in the PCM calculations. © 2009 Elsevier B.V. All rights reserved.

Affiliations ▼
*** IBB - CNR Affiliation

Dipartimento di Chimica and INSTM-Village, Università Federico II, Complesso Monte S. Angelo, Via Cintia, I-80126 Napoli, Italy

Istituto Biostrutture e Bioimmagini, CNR, Via Mezzocannone 16, I-80134 Napoli, Italy

Scuola Normale Superiore, Piazza dei Cavalieri 7, I-56126 Pisa, Italy

Details ▼
Impact factor: 1.216, 5-year impact factor: 1.212

Paper type: Journal Article,

Keywords: Dna, Excited States, Polarizable Continuum Model, Td-Dft,

Url: http://www.scopus.com/inward/record.url?eid=2-s2.0-70349750272&partnerID=40&md5=a1d858e23847dda9345bc5f05059bde7

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* Solvent effect on the singlet excited-state lifetimes of nucleic acid bases: A computational study of 5-fluorouracil and uracil in acetonitrile and water (41 views)
Santoro F, Barone V, Gustavsson T, Improta R
J Am Chem Soc (ISSN: 0002-7863, 0002-2786, 1520-5126), 2006 Dec 20; 128(50): 16312-16322.

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1 Records (1 excluding Abstracts and Conferences).
Total impact factor: 7.696 (7.696 excluding Abstracts and Conferences).
Total 5-year impact factor: 11.015 (11.015 excluding Abstracts and Conferences).



Your bibliography query: (([btitle, keywords, abstract] EXCITED AND [btitle, keywords, abstract] STATES AND [btitle, keywords, abstract] POLARIZABLE AND [btitle, keywords, abstract] CONTINUUM AND [btitle, keywords, abstract] MODEL AND [btitle, keywords, abstract] STUDY AND [btitle, keywords, abstract] LOWEST AND [btitle, keywords, abstract] URACIL AND [btitle, keywords, abstract] DERIVATIVES)) AND NOT [id] = 9056



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