UV-vis spectra of p-benzoquinone anion radical in solution by a TD-DFT/PCM approach (311 views visite)
Theor Chem Acc (ISSN: 1432-881x), 2007 Jul; 118(1): 143-148.
Export to Esporta in BibTeX Export to Esporta in EndNote
Paper type Tipo di articolo: Journal Article,
Impact factor: 2.537, 5-year impact factor Impact factor a 5 anni: 2.564
Url: http://www.scopus.com/inward/record.url?eid=2-s2.0-34547363941&partnerID=40&md5=89b322b51d189dad4fb7ffcac42c9bbb
Keywords Parole chiave: Para-Benzoquinone, Solvent Effects, Td-Dft, Uv-Vis Spectra,
Affiliations Affiliazioni:
*** IBB - CNR ***
Dipartimento di Chimica, INSTM, Complesso Universitario di Monte S. Angelo, Via Cintia, 80126 Napoli, Italy
Istituto di Biostrutture e Bioimmagini - CNR, via Mezzocannone 16, 80134 Napoli, Italy
Istituto per i Processi Chimico-Fisici - CNR, Area della Ricerca del CNR, via Moruzzi 1, 56124 Pisa, Italy
References Riferimenti:
Patai, S., (1974) Chemistry of Quinoid compounds, , Interscience, New Yor
Schiedt, J., Weinkauf, R., (1999) J Chem Phys, 110, p. 304
Zhao, X., Imahori, H., Zhan, C.-G., Sakata, Y., Iwata, S., Kitagawa, T., (1997) J Phys Chem A, 101, p. 622
Zhao, X., Kitagawa, T., (1998) J Raman Spectrosc, 29, p. 773
Pou-Amèrigo, R., Serrano-Andres, L., Merchán, M., Ortí, E., Forsberg, N., (2000) J Am Chem Soc, 122, p. 6067
Honda, Y., Hada, M., Ehara, M., Nakatsuji, H., (2002) J Phys Chem A, 106, p. 3838
Koch, W., Holthausen, M.C., (2001) A chemist's guide to density functional theory, , 2nd ed. Wiley-VCH, Weinheim
Marques, M.A.L., Gross, E.K.U., (2004) Annu Rev Phys Chem, 55, p. 427
Tomasi, J., Mennucci, B., Cammi, R., (2005) Chem Rev, 105, p. 2999
Dapprich, S., Komaromi, I., Byun, K.S., Morokuma, K., Frisch, M.J., (1999) Theochem, 461, p. 1
Scalmani, G., Frisch, M.J., Mennucci, B., Tomasi, J., Cammi, R., Barone, V., (2006) J Chem Phys, 124, p. 094107
Improta, R., Barone, V., Scalmani, G., Frisch, M.J., (2006) J Chem Phys, 125, p. 054103
Adamo, C., Barone, V., (1999) Chem Phys Lett, 314, p. 152
Frisch, M.J., (2003) Gaussian 03, Revision, (C.02). , Gaussian, Inc, Wallingford
Foresman, J.B., Frisch, A.E., (1996) Exploring chemistry with electronic structure methods, , 2nd edn. Gaussian Inc, Pittsburgh
Cossi, M., Scalmani, G., Rega, N., Barone, V., (2002) J Chem Phys, 117, p. 43
Barone, V., Cossi, M., Tomasi, J., (1997) J Chem Phys, 107, p. 3210
Cossi, M., Barone, V., (2001) J Chem Phys, 115, p. 4708
Hagen, K., Hedberg, K., (1973) J Chem Phys, 59, p. 158
Mattar, S.M., (2004) J Phys Chem B, 108, p. 9449
Drew, A., Weisman, J.L., Head-Gordon, M., (2003) J Chem Phys, 119, p. 2943
Della Sala, F., Görling, A., (2001) J Chem Phys, 115, p. 5718
Yanai, T., Tew, D.P., Handy, N., (2004) Chem Phys Lett, 393, p. 51
Dierksen, M., Grimme, S.S., (2005) J Chem Phys, 122, p. 244101
Gustavsson, T., Banyasz, A., Lazzarotto, E., Markovitsi, D., Scalmani, G., Frisch, M.J., Improta, R., Barone, V., (2006) J Am Chem Soc, 128, p. 607
Pavone, M., Cimino, P., De Angelis, F., Barone, V., (2006) J Am Chem Soc, 128, p. 4338
Barone, V., Polimeno, A., (2006) Phys Chem Chem Phys, 8, p. 4609
Pou-Am rigo, R., Serrano-Andres, L., Merch n, M., Ort, E., Forsberg, N., (2000) J Am Chem Soc, 122, p. 6067
Marques, M. A. L., Gross, E. K. U., (2004) Annu Rev Phys Chem, 55, p. 427
Frisch, M. J., (2003) Gaussian 03, Revision, (C. 02). , Gaussian, Inc, Wallingford
Foresman, J. B., Frisch, A. E., (1996) Exploring chemistry with electronic structure methods, , 2nd edn. Gaussian Inc, Pittsburgh
Mattar, S. M., (2004) J Phys Chem B, 108, p. 9449
Della Sala, F., G rling, A., (2001) J Chem Phys, 115, p. 5718
Yanai, T., Tew, D. P., Handy, N., (2004) Chem Phys Lett, 393, p. 51
Theor Chem Acc (ISSN: 1432-881x), 2007 Jul; 118(1): 143-148.
Export to Esporta in BibTeX Export to Esporta in EndNote
Paper type Tipo di articolo: Journal Article,
Impact factor: 2.537, 5-year impact factor Impact factor a 5 anni: 2.564
Url: http://www.scopus.com/inward/record.url?eid=2-s2.0-34547363941&partnerID=40&md5=89b322b51d189dad4fb7ffcac42c9bbb
Keywords Parole chiave: Para-Benzoquinone, Solvent Effects, Td-Dft, Uv-Vis Spectra,
Affiliations Affiliazioni:
*** IBB - CNR ***
Dipartimento di Chimica, INSTM, Complesso Universitario di Monte S. Angelo, Via Cintia, 80126 Napoli, Italy
Istituto di Biostrutture e Bioimmagini - CNR, via Mezzocannone 16, 80134 Napoli, Italy
Istituto per i Processi Chimico-Fisici - CNR, Area della Ricerca del CNR, via Moruzzi 1, 56124 Pisa, Italy
References Riferimenti:
Patai, S., (1974) Chemistry of Quinoid compounds, , Interscience, New Yor
Schiedt, J., Weinkauf, R., (1999) J Chem Phys, 110, p. 304
Zhao, X., Imahori, H., Zhan, C.-G., Sakata, Y., Iwata, S., Kitagawa, T., (1997) J Phys Chem A, 101, p. 622
Zhao, X., Kitagawa, T., (1998) J Raman Spectrosc, 29, p. 773
Pou-Amèrigo, R., Serrano-Andres, L., Merchán, M., Ortí, E., Forsberg, N., (2000) J Am Chem Soc, 122, p. 6067
Honda, Y., Hada, M., Ehara, M., Nakatsuji, H., (2002) J Phys Chem A, 106, p. 3838
Koch, W., Holthausen, M.C., (2001) A chemist's guide to density functional theory, , 2nd ed. Wiley-VCH, Weinheim
Marques, M.A.L., Gross, E.K.U., (2004) Annu Rev Phys Chem, 55, p. 427
Tomasi, J., Mennucci, B., Cammi, R., (2005) Chem Rev, 105, p. 2999
Dapprich, S., Komaromi, I., Byun, K.S., Morokuma, K., Frisch, M.J., (1999) Theochem, 461, p. 1
Scalmani, G., Frisch, M.J., Mennucci, B., Tomasi, J., Cammi, R., Barone, V., (2006) J Chem Phys, 124, p. 094107
Improta, R., Barone, V., Scalmani, G., Frisch, M.J., (2006) J Chem Phys, 125, p. 054103
Adamo, C., Barone, V., (1999) Chem Phys Lett, 314, p. 152
Frisch, M.J., (2003) Gaussian 03, Revision, (C.02). , Gaussian, Inc, Wallingford
Foresman, J.B., Frisch, A.E., (1996) Exploring chemistry with electronic structure methods, , 2nd edn. Gaussian Inc, Pittsburgh
Cossi, M., Scalmani, G., Rega, N., Barone, V., (2002) J Chem Phys, 117, p. 43
Barone, V., Cossi, M., Tomasi, J., (1997) J Chem Phys, 107, p. 3210
Cossi, M., Barone, V., (2001) J Chem Phys, 115, p. 4708
Hagen, K., Hedberg, K., (1973) J Chem Phys, 59, p. 158
Mattar, S.M., (2004) J Phys Chem B, 108, p. 9449
Drew, A., Weisman, J.L., Head-Gordon, M., (2003) J Chem Phys, 119, p. 2943
Della Sala, F., Görling, A., (2001) J Chem Phys, 115, p. 5718
Yanai, T., Tew, D.P., Handy, N., (2004) Chem Phys Lett, 393, p. 51
Dierksen, M., Grimme, S.S., (2005) J Chem Phys, 122, p. 244101
Gustavsson, T., Banyasz, A., Lazzarotto, E., Markovitsi, D., Scalmani, G., Frisch, M.J., Improta, R., Barone, V., (2006) J Am Chem Soc, 128, p. 607
Pavone, M., Cimino, P., De Angelis, F., Barone, V., (2006) J Am Chem Soc, 128, p. 4338
Barone, V., Polimeno, A., (2006) Phys Chem Chem Phys, 8, p. 4609
Pou-Am rigo, R., Serrano-Andres, L., Merch n, M., Ort, E., Forsberg, N., (2000) J Am Chem Soc, 122, p. 6067
Marques, M. A. L., Gross, E. K. U., (2004) Annu Rev Phys Chem, 55, p. 427
Frisch, M. J., (2003) Gaussian 03, Revision, (C. 02). , Gaussian, Inc, Wallingford
Foresman, J. B., Frisch, A. E., (1996) Exploring chemistry with electronic structure methods, , 2nd edn. Gaussian Inc, Pittsburgh
Mattar, S. M., (2004) J Phys Chem B, 108, p. 9449
Della Sala, F., G rling, A., (2001) J Chem Phys, 115, p. 5718
Yanai, T., Tew, D. P., Handy, N., (2004) Chem Phys Lett, 393, p. 51
UV-vis spectra of p-benzoquinone anion radical in solution by a TD-DFT/PCM approach
Excited electronic states of the anion radical of para-benzoquinone were studied by time dependent density functional theory (TD-DFT) including bulk solvent effects by the polarizable continuum model (PCM). The computed vertical excitation energies for the first four low-lying doublet states are in good agreement with previous post-Hartree-Fock computations. Geometry optimization of excited states and inclusion of solvent effects lead to a remarkable agreement between computed adiabatic transition energies and experimental band maxima. Together with their specific interest, the results point out the reliability of TD-DFT/PCM approach for valence excitations and the need to take geometry relaxation and solvent effects into the proper account for a meaningful comparison between computed and experimental absorption spectra. © Springer-Verlag 2007.
Excited electronic states of the anion radical of para-benzoquinone were studied by time dependent density functional theory (TD-DFT) including bulk solvent effects by the polarizable continuum model (PCM). The computed vertical excitation energies for the first four low-lying doublet states are in good agreement with previous post-Hartree-Fock computations. Geometry optimization of excited states and inclusion of solvent effects lead to a remarkable agreement between computed adiabatic transition energies and experimental band maxima. Together with their specific interest, the results point out the reliability of TD-DFT/PCM approach for valence excitations and the need to take geometry relaxation and solvent effects into the proper account for a meaningful comparison between computed and experimental absorption spectra. © Springer-Verlag 2007.
UV-vis spectra of p-benzoquinone anion radical in solution by a TD-DFT/PCM approach
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UV-vis spectra of p-benzoquinone anion radical in solution by a TD-DFT/PCM approach
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Tabbì G, Giuffrida A, Bonomo RP
* Determination Of Formal Redox Potentials In Aqueous Solution Of Copper(ii) Complexes With Ligands Having Nitrogen And Oxygen Donor Atoms And Comparisonwith Their Epr And Uv–vis Spectral Features (249 visite)
J Chem Res (ISSN: 1873-3344, 0162-0134, 0162-0134print), 2013 Nov; 128: 137-145.
Impact Factor: 3.274
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Improta R
* Photophysics and photochemistry of thymine deoxy-dinucleotide in water: A PCM/TD-DFT quantum mechanical study (247 visite)
J Phys Chem B (ISSN: 1520-6106, 1520-5207, 1520-5207electronic), 2012 Dec 13; 116(49): 14261-14274.
Impact Factor: 3.607
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Santoro AM, Lo Giudice MC, D'Urso A, Lauceri R, Purrello R, Milardi D
* Cationic porphyrins are reversible proteasome inhibitors (374 visite)
J Am Chem Soc (ISSN: 0002-7863, 0002-2786, 1520-5126), 2012 Jun 27; 134(25): 10451-10457.
Impact Factor: 10.677
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Gustavsson T, Improta R, Banyasz A, Vaya I, Markovitsi D
* The effect of methylation on the excited state dynamics of aminouracils (249 visite)
J Photochem Photobiol A Chem (ISSN: 1010-6030), 2012 Apr 15; 234: 37-43.
Impact Factor: 2.416
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Dargiewicz M, Biczysko M, Improta R, Barone V
* Solvent effects on electron-driven proton-transfer processes: Adenine-thymine base pairs (259 visite)
Phys Chem Chem Phys (ISSN: 1463-9076, 1463-3907, 1463-9084electronic), 2012; 14(25): 8981-8989.
Impact Factor: 3.829
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Improta R
* UV-Visible Absorption and Emission Energies in Condensed Phase by PCM/TD-DFT Methods (179 visite)
Comput Strateg For Spectrosc (ISSN: 9780-4704), 2011; N/D: 37-75.
Impact Factor: 0
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Gustavsson T, Improta R, Markovitsi D
DNA/RNA: Building blocks of life under UV irradiation (214 visite)
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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Santoro F, Barone V, Lami A, Improta R
* The excited electronic states of adenine-guanine stacked dimers in aqueous solution: A PCM/TD-DFT study (296 visite)
Phys Chem Chem Phys (ISSN: 1463-9076, 1463-3907, 1463-9084electronic), 2010; 12(19): 4934-4948.
Impact Factor: 3.454
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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 (182 visite)
J Mol Struct Theochem (ISSN: 0166-1280), 2009 Nov 30; 914(1-3): 87-93.
Impact Factor: 1.216
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Improta R, Barone V, Lami A, Santoro F
* Quantum dynamics of the ultrafast ππ*/nπ* population transfer in uracil and 5-fluoro-uracil in water and acetonitrile (228 visite)
J Phys Chem B (ISSN: 1520-6106, 1520-5207, 1520-5207electronic), 2009 Oct 29; 113(43): 14491-14503.
Impact Factor: 3.471
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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 (204 visite)
J Am Chem Soc (ISSN: 0002-7863, 0002-2786, 1520-5126), 2009; 131(42): 15232-15245.
Impact Factor: 8.58
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Improta R, Ferrante C, Bozio R, Barone V
* The polarizability in solution of tetra-phenyl-porphyrin derivatives in their excited electronic states: A PCM/TD-DFT study (259 visite)
Phys Chem Chem Phys (ISSN: 1463-9076, 1463-3907, 1463-9084electronic), 2009; 11(22): 4664-4673.
Impact Factor: 4.116
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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 (260 visite)
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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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 (229 visite)
Chem Phys (ISSN: 0301-0104), 2008 Jun 23; 350(1-3): 186-192.
Impact Factor: 1.961
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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 (233 visite)
J Comput Chem (ISSN: 0192-8651, 1096-987xelectronic, 0192-8651linking), 2008 Apr 30; 29(6): 957-964.
Impact Factor: 3.39
Dettagli Esporta in BibTeX Esporta in EndNote
Improta R
The Excited States Of Pi-Stacked 9-Methyl Adenine Oligomers: A Td-Dft Study In Aqueous Solution (146 visite)
Physical Chemistry Chemical Physics, 2008; 10: 2656-2664.
Impact Factor: 2.028
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Gustavsson T, Sarkar N, Banyasz A, Markovitsi D, Improta R
* Solvent effects on the steady-state absorption and fluorescence spectra of uracil, thymine and 5-fluorouracil (293 visite)
Photochem Photobiol (ISSN: 0031-8655), 2007 May; 83(3): 595-599.
Impact Factor: 2.172
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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 (265 visite)
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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Gustavsson T, Lazzarotto E, Markovitsi D, Banyasz AA, Improta R, Scalmani G
* A combined femtosecond fluorescence and TD-DFT study of uracil derivatives in aqueous solution (187 visite)
Femtochemistry Vii Elsevier (ISSN: 9780-4445), 2006; N/D: 254-257.
Impact Factor: 0
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Improta R, Barone V, Scalmani G, Frisch MJ
* A State-Specific Pcm Td-Dft Method For Equilibrium And Non-Equilibrium Excited State Calculations In Solution (227 visite)
J Chem Phys (ISSN: 0897-690online, 0021-9606printed), 2006; 125(5): 54103-54103.
Impact Factor: 3.093
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Improta R, Barone V
* Absorption and fluorescence spectra of uracil in the gas phase and in aqueous solution: A TD-DFT quantum mechanical study (320 visite)
J Am Chem Soc (ISSN: 0002-7863, 0002-2786, 1520-5126), 2004 Nov 10; 126(44): 14320-14321.
Impact Factor: 6.903
Dettagli Esporta in BibTeX Esporta in EndNote
30 Records (29 escludendo Abstract e Conferenze).
Impact factor totale: 106.655 (103.489 escludendo Abstract e Conferenze).
Impact factor a 5 anni totale: 113.201 (110.059 escludendo Abstract e Conferenze).
Impact factor totale: 106.655 (103.489 escludendo Abstract e Conferenze).
Impact factor a 5 anni totale: 113.201 (110.059 escludendo Abstract e Conferenze).
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