UV-vis spectra of p-benzoquinone anion radical in solution by a TD-DFT/PCM approach (368 views)
Theor Chem Acc (ISSN: 1432-881x), 2007 Jul; 118(1): 143-148.
Export to BibTeX Export to EndNote
Paper type: Journal Article,
Impact factor: 2.537, 5-year impact factor: 2.564
Url: http://www.scopus.com/inward/record.url?eid=2-s2.0-34547363941&partnerID=40&md5=89b322b51d189dad4fb7ffcac42c9bbb
Keywords: Para-Benzoquinone, Solvent Effects, Td-Dft, Uv-Vis Spectra,
Affiliations:
*** 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:
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 BibTeX Export to EndNote
Paper type: Journal Article,
Impact factor: 2.537, 5-year impact factor: 2.564
Url: http://www.scopus.com/inward/record.url?eid=2-s2.0-34547363941&partnerID=40&md5=89b322b51d189dad4fb7ffcac42c9bbb
Keywords: Para-Benzoquinone, Solvent Effects, Td-Dft, Uv-Vis Spectra,
Affiliations:
*** 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:
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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10 Records (10 excluding Abstracts).
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