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Solvent effect on the singlet excited-state dynamics of 5-fluorouracil in acetonitrile as compared with water (37 views)

Gustavsson T, Sarkar N, Lazzarotto E, Markovitsi D, Barone V, Improta R

J Phys Chem B (ISSN: 1520-6106, 1520-5207, 1520-5207electronic), 2006 Jul 6; 110(26): 12843-12847.

Abstract
The excited-state dynamics of 5-fluorouracil in acetonitrile has been investigated by femtosecond fluorescence upconversion spectroscopy in combination with quantum chemistry TD-DFT calculations ((PCM/TD-PBEO). Experimentally, it was found that when going from water to acetonitrile solution the fluorescence decay of 5FU becomes much faster. The calculations show that this is related to the opening of an additional decay channel in acetonitrile solution since the dark n/π* excited state becomes near degenerate with the bright π/π* state, forming a conical intersection close to the Franck-Condon region. In both solvents, a S 1-S0 conical intersection, governed by the out-of-plane motion of the fluorine atom, is active, allowing an ultrafast internal conversion to the ground state. © 2006 American Chemical Society.

Affiliations ▼
*** IBB - CNR Affiliation

Laboratoire Francis Perrin, DSM/DRECAM/SPAM - CNRS URA 2453, CEA Saclay, F-91191 Gif-sur, Yvette, France

Dipartimento di Chimica, Universita Federico II, Complesso Universitario Monte S. Angelo, Via Cintia, I-80I26 Napoli, Italy

Istituto Biostrutture e Bioimmagini, CNR, V. Mezzocannone 6, 80I34, Napoli, Italy

Department of Chemistry, Indian Institute of Technology, Kharagpur, 721 302, WB, India

Details ▼
Impact factor: 3.377, 5-year impact factor: 3.527

Paper type: Journal Article,

Keywords: Acetonitrile, Fluorescence, Quantum Theory, Solutions, Solvents, Spectroscopic Analysis, Water, Femtosecond Fluorescence Upconversion Spectroscopy, Franck-Condon Region, Quantum Chemistry, Ultrafast Internal Conversion, Molecular Dynamics,

Url: http://www.scopus.com/inward/record.url?eid=2-s2.0-33746330119&partnerID=40&md5=739c06dce3b70f3ac605d9e6e3429151

References ▼
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H upl, T., Windolph, C., Jochum, T., Brede, O., Hermann, R., (1997) Chem. Phys. Lett., 280, p. 520

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Bearpark, M. J., Robb, M. A., Schlegel, H. B., (1994) Chem. Phys. Lett., 223, p. 269

Frisch, M. J., Gaussian development version, revision D. 02 (2005) Gaussian Development Version, Revision D. 02, , Gaussian, Inc.: Wallingford, CT

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Estrin, D. A., Paglieri, L., Corongiu, G., (1994) J. Phys. Chem., 98, p. 5653

Becker, R. S., Kogan, G., (1980) Photochem. Photobiol., 31, p. 5

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* A joint experimental/theoretical study of the ultrafast excited state deactivation of deoxyadenosine and 9-methyladenine in water and acetonitrile (45 views)
Gustavsson T, Sarkar S, Vaya I, Jimenez MC, Markovitsi D, Improta R
Photochem Photobiol Sci (ISSN: 1474-905x), 2013; 12(8): 1375-1386.

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1 Records (1 excluding Abstracts and Conferences).
Total impact factor: 2.939 (2.939 excluding Abstracts and Conferences).
Total 5-year impact factor: 2.793 (2.793 excluding Abstracts and Conferences).



Your bibliography query: (([btitle, keywords, abstract] ACETONITRILE AND [btitle, keywords, abstract] FLUORESCENCE AND [btitle, keywords, abstract] QUANTUM AND [btitle, keywords, abstract] THEORY)) AND NOT [id] = 9455



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