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 (346 views)
J Phys Chem B (ISSN: 1520-6106, 1520-5207, 1520-5207electronic), 2008 Sep 4; 112(35): 10769-10772.
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Paper type: Journal Article,
Impact factor: 4.189, 5-year impact factor: 4.688
Url: http://www.scopus.com/inward/record.url?eid=2-s2.0-52349098054&partnerID=40&md5=c138a80b0a285be6b7668093704f332e
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,
Affiliations:
*** 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
References:
Not available.
J Phys Chem B (ISSN: 1520-6106, 1520-5207, 1520-5207electronic), 2008 Sep 4; 112(35): 10769-10772.
Export to BibTeX Export to EndNote
Paper type: Journal Article,
Impact factor: 4.189, 5-year impact factor: 4.688
Url: http://www.scopus.com/inward/record.url?eid=2-s2.0-52349098054&partnerID=40&md5=c138a80b0a285be6b7668093704f332e
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,
Affiliations:
*** 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
References:
Not available.
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
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.
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.
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
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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
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View Export to BibTeX Export to EndNote
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Theor Chem Acc (ISSN: 1432-881x), 2008 Jul; 120(4-6): 491-497.
Impact Factor: 2.37
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Gustavsson T, Bányász A, Sarkar N, Markovitsi D, Improta R
* Assessing solvent effects on the singlet excited state lifetime of uracil derivatives: A femtosecond fluorescence upconversion study in alcohols and D2O (288 views)
Chem Phys (ISSN: 0301-0104), 2008 Jun 23; 350(1-3): 186-192.
Impact Factor: 1.961
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Gustavsson T, Banyasz A, Sarkar N, Markovitsi D, Improta R
* Statin: New life for an old drug (372 views)
Pharmacol Res Academic Press, 2008 Jun 23; 350(1-3): 1-2.
Impact Factor: 3.976
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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 (302 views)
J Comput Chem (ISSN: 0192-8651, 1096-987xelectronic, 0192-8651linking), 2008 Apr 30; 29(6): 957-964.
Impact Factor: 3.39
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Improta R
The Excited States Of Pi-Stacked 9-Methyl Adenine Oligomers: A Td-Dft Study In Aqueous Solution (182 views)
Physical Chemistry Chemical Physics, 2008; 10: 2656-2664.
Impact Factor: 2.028
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Santoro F, Barone V, Benzi C, Improta R
* Excited state properties of sizable molecules in solution: From structure to reactivity (274 views)
Theor Chem Acc (ISSN: 1432-881x), 2007 May; 117(5-6): 1073-1084.
Impact Factor: 2.537
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Santoro F, Barone V, Gustavsson T, Improta R
* Solvent effect on the singlet excited-state lifetimes of nucleic acid bases: A computational study of 5-fluorouracil and uracil in acetonitrile and water (873 views)
J Am Chem Soc (ISSN: 0002-7863, 0002-2786, 1520-5126), 2006 Dec 20; 128(50): 16312-16322.
Impact Factor: 7.696
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32 Records (32 excluding Abstracts).
Total impact factor: 172.86 (172.86 excluding Abstracts).
Total 5 year impact factor: 180.307 (180.307 excluding Abstracts).
Total impact factor: 172.86 (172.86 excluding Abstracts).
Total 5 year impact factor: 180.307 (180.307 excluding Abstracts).
346 views. Last view on Saturday 11 November 2023, 11:50:32
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