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 (422 views)
J Mol Struct Theochem (ISSN: 0166-1280), 2009 Nov 30; 914(1-3): 87-93.
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Paper type: Journal Article,
Impact factor: 1.216, 5-year impact factor: 1.212
Url: http://www.scopus.com/inward/record.url?eid=2-s2.0-70349750272&partnerID=40&md5=a1d858e23847dda9345bc5f05059bde7
Keywords: Dna, Excited States, Polarizable Continuum Model, Td-Dft,
Affiliations:
*** IBB - CNR ***
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
References:
Not available.
J Mol Struct Theochem (ISSN: 0166-1280), 2009 Nov 30; 914(1-3): 87-93.
Export to BibTeX Export to EndNote
Paper type: Journal Article,
Impact factor: 1.216, 5-year impact factor: 1.212
Url: http://www.scopus.com/inward/record.url?eid=2-s2.0-70349750272&partnerID=40&md5=a1d858e23847dda9345bc5f05059bde7
Keywords: Dna, Excited States, Polarizable Continuum Model, Td-Dft,
Affiliations:
*** IBB - CNR ***
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
References:
Not available.
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
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.
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.
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
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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
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Chemphyschem (ISSN: 1439-4235, 1439-7641, 1439-7641electronic), 2011 Jul 11; 12(10): 1957-1968.
Impact Factor: 3.412
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Banyasz A, Karpati S, Mercier Y, Reguero M, Gustavsson T, Markovitsi D, Improta R
* The peculiar spectral properties of amino-substituted uracils: A combined theoretical and experimental study (524 views)
J Phys Chem B (ISSN: 1520-6106, 1520-5207, 1520-5207electronic), 2010 Oct 7; 114(39): 12708-12719.
Impact Factor: 3.603
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Changenet-Barret P, Emanuele E, Gustavsson T, Improta R, Kotlyar AB, Markovitsi D, Vaya I, Zakrzewska K, Zikich D
* Optical properties of guanine nanowires: Experimental and theoretical study (400 views)
J Phys Chem C (ISSN: 1932-7447), 2010 Sep 2; 114(34): 14339-14346.
Impact Factor: 4.524
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Gustavsson T, Improta R, Markovitsi D
DNA/RNA: Building blocks of life under UV irradiation (422 views)
J Phys Chem Lett (ISSN: 1948-7185, 1948-7185electronic, 1948-7185linking), 2010 Jul 1; 1(13): 2025-2030.
Impact Factor: 6.687
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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 (388 views)
J Phys Chem A (ISSN: 1089-5639, 1520-5215electronic, 1089-5639linking), 2009 Dec 31; 113(52): 15346-15354.
Impact Factor: 2.899
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Karunakaran V, Kleinermanns K, Improta R, Kovalenko SA
* Photoinduced dynamics of guanosine monophosphate in water from broad-band transient absorption spectroscopy and quantum-chemical calculations (412 views)
J Am Chem Soc (ISSN: 0002-7863, 0002-2786, 1520-5126), 2009; 131(16): 5839-5850.
Impact Factor: 8.58
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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 (359 views)
J Am Chem Soc (ISSN: 0002-7863, 0002-2786, 1520-5126), 2009; 131(42): 15232-15245.
Impact Factor: 8.58
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Mercier Y, Santoro F, Reguero M, Improta R
* 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 (505 views)
J Phys Chem B (ISSN: 1520-6106, 1520-5207, 1520-5207electronic), 2008 Sep 4; 112(35): 10769-10772.
Impact Factor: 4.189
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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 (361 views)
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 (404 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 (574 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 (456 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 (265 views)
Physical Chemistry Chemical Physics, 2008; 10: 2656-2664.
Impact Factor: 2.028
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Improta R, Scalmani G, Frisch MJ, Barone V
* Toward effective and reliable fluorescence energies in solution by a new state specific polarizable continuum model time dependent density functional theory approach (853 views)
J Chem Phys (ISSN: 0021-9606, 0897-690online), 2007 Sep 21; 127(7): N/D-N/D.
Impact Factor: 3.044
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Santoro F, Barone V, Benzi C, Improta R
* Excited state properties of sizable molecules in solution: From structure to reactivity (371 views)
Theor Chem Acc (ISSN: 1432-881x), 2007 May; 117(5-6): 1073-1084.
Impact Factor: 2.537
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Santoro F, Improta R, Lami A, Bloino J, Barone V
* Effective method to compute Franck-Condon integrals for optical spectra of large molecules in solution (435 views)
J Chem Phys (ISSN: 0021-9606, 0897-690online), 2007 Feb 28; 126(8): 084509-084509.
Impact Factor: 3.044
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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 (1227 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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Improta R, Barone V, Scalmani G, Frisch MJ
* A state-specific polarizable continuum model time dependent density functional theory method for excited state calculations in solution (484 views)
J Chem Phys (ISSN: 0021-9606, 0897-690online), 2006 Sep 7; 125(5): N/D-N/D.
Impact Factor: 3.166
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Barone V, Newton MD, Improta R
* Dissociative electron transfer in donor - Peptide - Acceptor systems: Results for kinetic parameters from a density functional/polarizable continuum model (355 views)
J Phys Chem B (ISSN: 1520-6106, 1520-5207, 1520-5207electronic), 2006 Jun 29; 110(25): 12632-12639.
Impact Factor: 4.115
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Gustavsson T, Banyasz A, Lazzarotto E, Markovitsi D, Scalmani G, Frisch MJ, Barone V, Improta R
* Singlet excited-state behavior of uracil and thymine in aqueous solution: A combined experimental and computational study of 11 uracil derivatives (964 views)
J Am Chem Soc (ISSN: 0002-7863, 0002-2786, 1520-5126), 2006 Jan 18; 128(2): 607-619.
Impact Factor: 7.696
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Iozzi MF, Cossi M, Improta R, Rega N, Barone V
* A Generalized Polarizable Continuum Model For The Study Of Heterogeneous Dielectric Environments (418 views)
Journal Of Chemical Physics, 2006; 124: 1-9.
Impact Factor: 2.028
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Benzi C, Cossi M, Improta R, Barone V
* A Contribution To The Solvation Free Energy In Isotropic And Anisotropic Polarizable Continuum Model (345 views)
Journal Of Computational Chemistry, 2005; 26: 1096-1105.
Impact Factor: 0.888
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Barone V, Improta R, Rega N
* Computation of protein pK's values by an integrated density functional theory/Polarizable Continuum Model approach (423 views)
Theor Chem Acc (ISSN: 1432-881x), 2004; 111(2-6): 237-245.
Impact Factor: 2.209
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Cimino P, Improta R, Bifulco G, Riccio R, Gomez-paloma L, Barone V
* Nucleophilic Cyclopropane Ring Opening in Duocarmycin SA Derivatives by Methanol under Acid Conditions: A Quantum Mechanical Study in the Gas-Phase and in Solution (865 views)
J Org Chem (ISSN: 0022-3263, 0022-3263linking), 2004; 69(8): 2816-2824.
Impact Factor: 3.462
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Saracino GA, Improta R, Scalmani G, Barone V
* Absolute pKa determination for carboxylic acids using density functional theory and the polarizable continuum model (392 views)
Chem Phys Lett (ISSN: 0009-2614), 2003; 373(3-4): 411-415.
Impact Factor: 2.438
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43 Records (40 excluding Abstracts).
Total impact factor: 214.413 (205.159 excluding Abstracts).
Total 5 year impact factor: 226.187 (216.959 excluding Abstracts).
Total impact factor: 214.413 (205.159 excluding Abstracts).
Total 5 year impact factor: 226.187 (216.959 excluding Abstracts).
422 views. Last view on Friday 13 December 2024, 22:31:06
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