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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 (81 visite)

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.

Tipo di articolo: Journal Article,

Impact factor: 4.189

Impact factor a 5 anni: 4.688


Parole chiave: 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

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.
*** IBB - CNR ***

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

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Martinez-fernandez L, Zhang Y, De La Harpe K, Beckstead AA, Kohler B, Improta R
* Photoinduced long-lived charge transfer excited states in AT-DNA strands (51 visite)
Phys Chem Chem Phys (ISSN: 1463-9084electronic, 1463-9076linking), 2016 Aug 21; 18(31): 21241-21245.
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Improta R, Barone V
* Excited States behavior of nucleobases in solution: insights from computational studies (91 visite)
Topics In Current Chemistry (ISSN: 0340-1022), 2015; 355: 329-357.
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Santoro F, Improta R, Fahleson T, Kauczor J, Norman P, Coriani S
* Relative stability of the La and Lb excited states in adenine and guanine: Direct evidence from TD-DFT calculations of MCD spectra (97 visite)
J Phys Chem Lett (ISSN: 1948-7185, 1948-7185electronic), 2014 Jun 5; 5(11): 1806-1811.
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Banyasz A, Douki T, Improta R, Gustavsson T, Onidas D, Vaya I, Perron M, Markovitsi D
* Electronic excited states responsible for dimer formation upon UV absorption directly by thymine strands: Joint experimental and theoretical study (120 visite)
J Am Chem Soc (ISSN: 0002-7863, 0002-2786, 1520-5126), 2012 Sep 12; 134(36): 14834-14845.
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Hua Y, Changenet-Barret P, Improta R, Vaya I, Gustavsson T, Kotlyar AB, Zikich D, Sket P, Plavec J, Markovitsi D
* Cation effect on the electronic excited states of guanine nanostructures studied by time-resolved fluorescence spectroscopy (122 visite)
J Phys Chem C (ISSN: 1932-7447), 2012 Jul 12; 116(27): 14682-14689.
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Picconi D, Barone V, Lami A, Santoro F, Improta R
* The Interplay between ππ*/nπ* excited states in gas-phase thymine: A quantum dynamical study (75 visite)
Chemphyschem (ISSN: 1439-4235, 1439-7641, 1439-7641electronic), 2011 Jul 11; 12(10): 1957-1968.
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Improta R, Santoro F, Barone V, Lami A
* Vibronic model for the quantum dynamical study of the competition between bright and charge-transfer excited states in single-strand polynucleotides: the adenine dimer case (80 visite)
J Phys Chem A (ISSN: 1089-5639, 1520-5215electronic, 1089-5639linking), 2009 Dec 31; 113(52): 15346-15354.
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Improta R, Barone V
* 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 (93 visite)
J Mol Struct Theochem (ISSN: 0166-1280), 2009 Nov 30; 914(1-3): 87-93.
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Santoro F, Barone V, Improta R
* The Excited States Decay Of The A-T Dna: A Pcm/Td-Dft Study In Aqueous Solution Of The (9-Methyl-Adenine) 2 (1-Methyl-Thymine) 2 Stacked Tetramer (83 visite)
J Am Chem Soc (ISSN: 0002-7863, 0002-2786, 1520-5126), 2009; 131(42): 15232-15245.
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Improta R, Barone V
* The excited states of adenine and thymine nucleoside and nucleotide in aqueous solution: A comparative study by time-dependent DFT calculations (91 visite)
Theor Chem Acc (ISSN: 1432-881x), 2008 Jul; 120(4-6): 491-497.
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Santoro F, Barone V, Improta R
* Can TD-DFT calculations accurately describe the excited states behavior of stacked nucleobases? The cytosine dimer as a test case (98 visite)
J Comput Chem (ISSN: 0192-8651, 1096-987xelectronic, 0192-8651linking), 2008 Apr 30; 29(6): 957-964.
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Improta R
The Excited States Of Pi-Stacked 9-Methyl Adenine Oligomers: A Td-Dft Study In Aqueous Solution (79 visite)
Physical Chemistry Chemical Physics, 2008; 10: 2656-2664.
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12 Records (12 escludendo Abstract e Conferenze).
Impact factor totale: 54.981 (54.981 escludendo Abstract e Conferenze).
Impact factor a 5 anni totale: 58.061 (58.061 escludendo Abstract e Conferenze).







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