Home Research Locations About us Organization Staff Contacts Education Login Documents IT
Projects highlights

INCIPIT

ISTAPCA (836 views)

Euro-BioImaging

Instruct-IT

Fondazione Veronesi

Fondo Europeo Pesca (248 views)

 INMiND (912 views)

 PRIN (1016 views)

 eHealthNet (839 views)

  Ponrec (794 views)

MFAG Grant (862 views)


Links

 |<  < >  >| 

    Export to BibTeX    Export to EndNote

The decay from the dark nπ* excited state in uracil: An integrated CASPT2/CASSCF and PCM/TD-DFT study in the gas phase and in water (47 views)

Mercier Y, Santoro F, Reguero M, Improta R

J Phys Chem B (ISSN: 1520-6106, 1520-5207, 1520-5207electronic), 2008 Sep 4; 112(35): 10769-10772.

Abstract
By integrating the results of MS-CASPT2/CASSCF and TD-PBEO calculations, we propose a mechanism for the decay of the excited dark state in pyrimidine, fully consistent with all the available experimental results. An effective conical intersection (CI-nπ) exists between the spectroscopic π/π* excited state (Sπ) and a dark n/π* state (Sn), and a fraction of the population decays to the minimum of Sn (Sn-min). The conical intersection between Sn and the ground-state is not involved in the decay mechanism, because of its high energy gap with respect to Sn-min. On the other hand, especially in hydrogen bonding solvents, the energy gap between Sn-min and Cl-nπ is rather small. After thermalization in Sn-min, the system can thus recross Cl-nπ and then quickly proceed on the Sπ barrierless path toward the conical intersection with the ground state. © 2008 American Chemical Society.

Affiliations ▼
*** IBB - CNR Affiliation

Department de Química Física i Inorgànica, Universitat Rovira i Virgili, Marcel.lí Domingo, s/n-Campus Sescelades, 43007 Tarragona, Spain

Istituto per i Processi Chimico-Fisici, CNR, Area della Ricerca Del CNR, Via Moruzzi 1, I-56124 Pisa, Italy

Dipartimento di Chimica, Università Federico II, Via Cintia, I-80126 Napoli, Italy

Department de Qu mica F sica i Inorg nica, Universitat Rovira i Virgili, Marcel. l Domingo, s/n-Campus Sescelades, 43007 Tarragona, Spain

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

Paper type: Journal Article,

Keywords: Chlorine Compounds, Diamond Films, Energy Gap, Excited States, Gallium Alloys, Ground State, Hydrogen, Hydrogen Bonds, Intersections, Mechanisms, Nonmetals, Solids, Conical Intersections, Dark States, Decay Mechanisms, Dft Study, Gas-Phase, High Energies, Hydrogen Bondings, Thermalization, Tin Alloys, Uracil, Water, Article, Chemistry, Electron, Quantum Theory, Surface Property, Surface Properties,

Url: http://www.scopus.com/inward/record.url?eid=2-s2.0-52349098054&partnerID=40&md5=c138a80b0a285be6b7668093704f332e

References ▼
Crespo-Hernandez, C.E., Cohen, B., Hare, P.M., Kohler, B., (2004) Chem. Rev, 104, pp. 1977-201

Hare, P.M., Crespo-Hernandez, C.E., Kohler, B., (2007) Proc. Natl. Acad. Sci, 104, pp. 435-440

Santoro, F., Barone, V., Gustavsson, T., Improta, R., (2006) J. Am. Chem. Soc, 128, pp. 16312-16322

Gustavsson, T., Banyasz, A., Lazzarotto, E., Markovitsi, D., Scalmani, G., Frisch, M.J., Barone, V., Improta, R., (2006) J. Am. Chem. Soc, 1 (28), pp. 607-619

Matsika, S., (2004) J. Phys. Chem. A, 108, pp. 7584-7590

Serrano-Perez, J.J., Gonzalez-Luque, R., Merchan, M., SerranoAndres, L., (2007) J. Phys. Chem. B, 111, pp. 11880-11883

Merchan, M., Gonzalez-Luque, R., Climent, T., Serrano-Andres, L., Rodriguez, E., Reguero, M., Pelez, D., (2006) J. Phys. Chem. B, 110, p. 26471

Perun, S., Sobolewski, A.L., Domcke, W., (2006) J. Phys. Chem. A, 110, p. 13238

Hudock, H.R., Levine, B.G., Thompson, A.L., Satzger, H., Townsend, D., Gador, N., Ullrich, S., Martinez, T.J., (2007) J. Phys. Chem. A, 111, p. 8500

Zgierski, M.Z., Patchkovskii, S., Fujiwara, T., Lim, E.C., (2005) J. Phys. Chem. A, 109, pp. 9384-9387

Improta, R., Barone, V., (2004) J. Am. Chem. Soc, 126, p. 14320

Billinghurst, B.E., Yeung, R., Loppnow, G.R., (2006) J. Phys. Chem. A, 110, pp. 6185-6191

Peticolas, W.R., Rush III, T., (1995) J. Comput. Chem, 16, p. 1262

Gustavsson, T., Sarkar, N., Banyasz, A., Markovitsi, D., Improta, R., (2007) Photochem. Photobiol, 83, p. 595

He, Y., Wu, C., Kong, W., (2003) J. Phys. Chem. A, 107, p. 5145

Rang, H., Lee, K.T., Jung, B., Ko, Y.J., Kim, S.K., (2002) J. Am. Chem. Soc, 124, p. 12958

Ullrich, S., Schultz, T., Zgierski, M.Z., Stolow, A., (2004) Phys. Chem. Chem. Phys, 10, p. 2796

Onidas, D., Markovitsi, D., Marguet, S., Sharonov, A., Gustavsson, T., (2002) J. Phys. Chem. B, 106, p. 11637

Gustavsson, T., Sharonov, A., Markovitsi, D., (2002) Chem. Phys. Lett, 351, p. 195

Markovitsi, D., Talbot, F., Gustavsson, T., Onidas, D., Lazzarotto, E., Marguet, S., (2006) Nature, 441, pp. E7

Cadet, J., Vigny, P., (1990) Bioinorganic Photochemistry, 1, pp. 1-272. , Morrison, H, Ed, Wiley: New York

Schreier, W.J., Schrader, T.E., Koller, F.O., Gilch, P., Crespo-Hernàndez, C.E., Swaminathan, V.N., Carell, T., Kohler, B., (2007) Science, 315, p. 625

Hare, P. M., Crespo-Hernandez, C. E., Kohler, B., (2007) Proc. Natl. Acad. Sci, 104, pp. 435-440

Serrano-Perez, J. J., Gonzalez-Luque, R., Merchan, M., SerranoAndres, L., (2007) J. Phys. Chem. B, 111, pp. 11880-11883

Hudock, H. R., Levine, B. G., Thompson, A. L., Satzger, H., Townsend, D., Gador, N., Ullrich, S., Martinez, T. J., (2007) J. Phys. Chem. A, 111, p. 8500

Zgierski, M. Z., Patchkovskii, S., Fujiwara, T., Lim, E. C., (2005) J. Phys. Chem. A, 109, pp. 9384-9387

Billinghurst, B. E., Yeung, R., Loppnow, G. R., (2006) J. Phys. Chem. A, 110, pp. 6185-6191

Peticolas, W. R., Rush III, T., (1995) J. Comput. Chem, 16, p. 1262

Rang, H., Lee, K. T., Jung, B., Ko, Y. J., Kim, S. K., (2002) J. Am. Chem. Soc, 124, p. 12958

Schreier, W. J., Schrader, T. E., Koller, F. O., Gilch, P., Crespo-Hern ndez, C. E., Swaminathan, V. N., Carell, T., Kohler, B., (2007) Science, 315, p. 625


Related activities ▼
No results.

Related papers ▼
Inhibition of Aβ Amyloid Growth and Toxicity by Silybins: The Crucial Role of Stereochemistry (public domain) (9 views)

Related bibliography ▼

Content: [X]
Extended

Authors: [X]
AND Paper type: [X]

AND Start date: End date: [X]   AND Site:    AND  IBB affiliation

[Clear form]

<=2001 2002 2003 2004 2005 2006 2007 2008 2009 2010 2011 2012 2013 2014 2015 2016 2017   ALL YEARS

Sort by: date    title    journal    authors      impact factor

A Platinum(II) Diamino-β-cyclodextrin Complex: A Crystallographic and Solution Study. Synthesis and Structural Characterization of a Platinum(II) Complex of 6A, 6B-Diamino-6A, 6B-dideoxycyclomaltoheptaose (41 views)
Cucinotta V, Grasso G, Pedotti S, Rizzarelli E, Vecchio G, Di Blasio B, Isernia C, Saviano M, Pedone C
Inorg Chem (ISSN: 0020-1669, 1520-510x, 1520-510xelectronic), 1996; 35(26): 7535-7540.

View    Export to BibTeX    Export to EndNote    Upload PDF


1 Records (1 excluding Abstracts and Conferences).
Total impact factor: 4.794 (4.794 excluding Abstracts and Conferences).
Total 5-year impact factor: 4.661 (4.661 excluding Abstracts and Conferences).



Your bibliography query: (([btitle, keywords, abstract] CHLORINE)) AND NOT [id] = 9237



Last modified by Marco Comerci on Wednesday 26 March 2014, 9:29:57
47 views. Last viewed on Thursday 14 September 2017, 14:43:40


Webmaster and developer: Marco Comerci
For problems and suggestions: adminibb.cnr.it
Last updated: Wednesday 20 September 2017, 10:43:29