Computing the inhomogeneous broadening of electronic transitions in solution: A first-principle quantum mechanical approach (259 views)
Phys Chem Chem Phys (ISSN: 1463-9076, 1463-3907, 1463-9084electronic), 2011; 13(38): 17007-17012.
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Paper type: Journal Article,
Impact factor: 3.573, 5-year impact factor: 3.931
Url: http://www.scopus.com/inward/record.url?eid=2-s2.0-80053241980&partnerID=40&md5=75cdfe16c4bbab92529f3fa9fd08574c
Keywords: 4 Aminophthalimide, 4-Aminophthalimide, Coumarin C153, Coumarin Derivative, Fused Heterocyclic Rings, Phthalimide Derivative, Article, Chemical Structure, Chemistry, Electron, Quantum Theory, Spectroscopy, Heterocyclic Compounds With 4 Or More Rings, Models, Molecular, Spectrum Analysis,
Affiliations:
*** IBB - CNR ***
University of Málaga, Physical Chemistry, Faculty of Science, 29071 Málaga, Spain
CNR-Consiglio Nazionale Delle Ricerche, Istituto di Chimica Dei Composti OrganoMetallici (ICCOM-CNR), UOS di Pisa, via G. Moruzzi 1, I-56124 Pisa, Italy
Scuola Normale Superiore, Piazza dei Cavalieri, 7, I-56126 Pisa, Italy
University of M laga, Physical Chemistry, Faculty of Science, 29071 M laga, Spain
References:
Barone, V., (2011) Computational Strategies for Spectroscopy: From Small Molecules to NanoSystems, , Wiley, Chichester, U.
Beck, H., Jäckle, A., Worth, G.A., Meyer, H.-D., (2000) Phys. Rep., 324, p. 1
Jankowiak, H.-C., Stuber, J.L., Berger, R., (2007) J. Chem. Phys., 127, p. 234101
Dierksen, M., Grimme, S., (2005) J. Chem. Phys., 122, p. 244101
Santoro, F., Improta, R., Lami, A., Bloino, J., Barone, V., (2007) J. Chem. Phys., 126, p. 084509
Santoro, F., Lami, A., Improta, R., Barone, V., (2007) J. Chem. Phys., 126, p. 184102
Tomasi, J., Mennucci, B., Cammi, R., (2005) Chem. Rev., 105, p. 2999
Santoro, F., Cappelli, C., Barone, V., (2011) J. Chem. Theory Comput., 7, p. 1824
Scalmani, G., Frisch, M.J., Mennucci, B., Tomasi, J., Cammi, R., Barone, V., (2006) J. Chem. Phys., 124, p. 094107
Horng, M.L., Gardecki, J.A., Papazyan, A., Maroncelli, M., (1995) J. Phys. Chem., 99, p. 17311
Maroncelli, M., (2011), private communicationMaroncelli, M., Fleming, G.R., (1987) J. Chem. Phys., 86, p. 6221
Fee, R.S., Maroncelli, M., (1994) Chem. Phys., 183, p. 235
Lustres, L.P., Kovalenko, S.A., Mosquera, M., Senyushkina, T., Flasche, W., Ernsting, N.P., (2005) Angew. Chem., Int. Ed., 44, p. 5635
Kovalenko, S.A., Ruthmann, J., Ernsting, N.P., (1997) Chem. Phys. Lett., 271, p. 40
Kovalenko, S.A., Ernsting, N.P., Ruthmann, J., (1997) J. Chem. Phys., 106, p. 3504
Lustres, L.P., Rodriguez-Prieto, F., Mosquera, M., Senyushkina, T.A., Ernsting, N.P., Kovalenko, S.A., (2007) J. Am. Chem. Soc., 129, p. 5408
Matyushov, D.V., Newton, M.D., (2001) J. Phys. Chem. A, 105, p. 8516
Marcus, R.A., (1963) J. Chem. Phys., 38, p. 335
Marcus, R.A., (1965) J. Chem. Phys., 43, p. 1261
Marcus, R.A., (1989) J. Phys. Chem., 93, p. 3078
Cammi, R., Corni, S., Mennucci, B., Tomasi, J., (2005) J. Chem. Phys., 122, p. 104513
Corni, S., Cammi, R., Mennucci, B., Tomasi, J., (2005) J. Chem. Phys., 123, p. 134512
Caricato, M., Mennucci, B., Tomasi, J., Ingrosso, F., Cammi, R., Corni, S., Scalmani, G., (2006) J. Chem. Phys., 124, p. 124520
Improta, R., Scalmani, G., Frisch, M.J., Barone, V., (2007) J. Chem. Phys., 127, p. 074504
Biczysko, M., Bloino, J., Santoro, F., Barone, V., (2011) Computational Strategies for Spectroscopy: From Small Molecules to NanoSystems, , ed. V. Barone, Wiley, Chichester, UK, chap. 8
Adamo, C., Barone, V., (1999) J. Chem. Phys., 110, p. 6158
Barone, V., Improta, R., Rega, N., (2008) Acc. Chem. Res., 41, p. 605
Jacquemin, D., Perpete, E.A., Ciofini, I., Adamo, C., (2009) Acc. Chem. Res., 42, p. 326
Santoro, F., A Fortran 77 Code, , http://village.pi.iccom.cnr.it
Barone, V., Bloino, J., Biczysko, M., Santoro, F., (2009) J. Chem. Theory Comput., 5, p. 540
Frisch, M.J., (2009) Et Al., , Gaussian 09, Revision A.02, Gaussian Inc., Wallingford CT
Weijo, V., Mennucci, B., Frediani, L., (2010) J. Chem. Theory Comput., 6, p. 3358
Kim, H.J., (1996) J. Chem. Phys., 105, p. 6818
Beck, H., J ckle, A., Worth, G. A., Meyer, H. -D., (2000) Phys. Rep., 324, p. 1
Jankowiak, H. -C., Stuber, J. L., Berger, R., (2007) J. Chem. Phys., 127, p. 234101
Horng, M. L., Gardecki, J. A., Papazyan, A., Maroncelli, M., (1995) J. Phys. Chem., 99, p. 17311
Fee, R. S., Maroncelli, M., (1994) Chem. Phys., 183, p. 235
Lustres, L. P., Kovalenko, S. A., Mosquera, M., Senyushkina, T., Flasche, W., Ernsting, N. P., (2005) Angew. Chem., Int. Ed., 44, p. 5635
Kovalenko, S. A., Ruthmann, J., Ernsting, N. P., (1997) Chem. Phys. Lett., 271, p. 40
Kovalenko, S. A., Ernsting, N. P., Ruthmann, J., (1997) J. Chem. Phys., 106, p. 3504
Lustres, L. P., Rodriguez-Prieto, F., Mosquera, M., Senyushkina, T. A., Ernsting, N. P., Kovalenko, S. A., (2007) J. Am. Chem. Soc., 129, p. 5408
Matyushov, D. V., Newton, M. D., (2001) J. Phys. Chem. A, 105, p. 8516
Marcus, R. A., (1963) J. Chem. Phys., 38, p. 335
Marcus, R. A., (1989) J. Phys. Chem., 93, p. 3078
Frisch, M. J., (2009) Et Al., , Gaussian 09, Revision A. 02, Gaussian Inc., Wallingford CT
Kim, H. J., (1996) J. Chem. Phys., 105, p. 6818
Phys Chem Chem Phys (ISSN: 1463-9076, 1463-3907, 1463-9084electronic), 2011; 13(38): 17007-17012.
Export to BibTeX Export to EndNote
Paper type: Journal Article,
Impact factor: 3.573, 5-year impact factor: 3.931
Url: http://www.scopus.com/inward/record.url?eid=2-s2.0-80053241980&partnerID=40&md5=75cdfe16c4bbab92529f3fa9fd08574c
Keywords: 4 Aminophthalimide, 4-Aminophthalimide, Coumarin C153, Coumarin Derivative, Fused Heterocyclic Rings, Phthalimide Derivative, Article, Chemical Structure, Chemistry, Electron, Quantum Theory, Spectroscopy, Heterocyclic Compounds With 4 Or More Rings, Models, Molecular, Spectrum Analysis,
Affiliations:
*** IBB - CNR ***
University of Málaga, Physical Chemistry, Faculty of Science, 29071 Málaga, Spain
CNR-Consiglio Nazionale Delle Ricerche, Istituto di Chimica Dei Composti OrganoMetallici (ICCOM-CNR), UOS di Pisa, via G. Moruzzi 1, I-56124 Pisa, Italy
Scuola Normale Superiore, Piazza dei Cavalieri, 7, I-56126 Pisa, Italy
University of M laga, Physical Chemistry, Faculty of Science, 29071 M laga, Spain
References:
Barone, V., (2011) Computational Strategies for Spectroscopy: From Small Molecules to NanoSystems, , Wiley, Chichester, U.
Beck, H., Jäckle, A., Worth, G.A., Meyer, H.-D., (2000) Phys. Rep., 324, p. 1
Jankowiak, H.-C., Stuber, J.L., Berger, R., (2007) J. Chem. Phys., 127, p. 234101
Dierksen, M., Grimme, S., (2005) J. Chem. Phys., 122, p. 244101
Santoro, F., Improta, R., Lami, A., Bloino, J., Barone, V., (2007) J. Chem. Phys., 126, p. 084509
Santoro, F., Lami, A., Improta, R., Barone, V., (2007) J. Chem. Phys., 126, p. 184102
Tomasi, J., Mennucci, B., Cammi, R., (2005) Chem. Rev., 105, p. 2999
Santoro, F., Cappelli, C., Barone, V., (2011) J. Chem. Theory Comput., 7, p. 1824
Scalmani, G., Frisch, M.J., Mennucci, B., Tomasi, J., Cammi, R., Barone, V., (2006) J. Chem. Phys., 124, p. 094107
Horng, M.L., Gardecki, J.A., Papazyan, A., Maroncelli, M., (1995) J. Phys. Chem., 99, p. 17311
Maroncelli, M., (2011), private communicationMaroncelli, M., Fleming, G.R., (1987) J. Chem. Phys., 86, p. 6221
Fee, R.S., Maroncelli, M., (1994) Chem. Phys., 183, p. 235
Lustres, L.P., Kovalenko, S.A., Mosquera, M., Senyushkina, T., Flasche, W., Ernsting, N.P., (2005) Angew. Chem., Int. Ed., 44, p. 5635
Kovalenko, S.A., Ruthmann, J., Ernsting, N.P., (1997) Chem. Phys. Lett., 271, p. 40
Kovalenko, S.A., Ernsting, N.P., Ruthmann, J., (1997) J. Chem. Phys., 106, p. 3504
Lustres, L.P., Rodriguez-Prieto, F., Mosquera, M., Senyushkina, T.A., Ernsting, N.P., Kovalenko, S.A., (2007) J. Am. Chem. Soc., 129, p. 5408
Matyushov, D.V., Newton, M.D., (2001) J. Phys. Chem. A, 105, p. 8516
Marcus, R.A., (1963) J. Chem. Phys., 38, p. 335
Marcus, R.A., (1965) J. Chem. Phys., 43, p. 1261
Marcus, R.A., (1989) J. Phys. Chem., 93, p. 3078
Cammi, R., Corni, S., Mennucci, B., Tomasi, J., (2005) J. Chem. Phys., 122, p. 104513
Corni, S., Cammi, R., Mennucci, B., Tomasi, J., (2005) J. Chem. Phys., 123, p. 134512
Caricato, M., Mennucci, B., Tomasi, J., Ingrosso, F., Cammi, R., Corni, S., Scalmani, G., (2006) J. Chem. Phys., 124, p. 124520
Improta, R., Scalmani, G., Frisch, M.J., Barone, V., (2007) J. Chem. Phys., 127, p. 074504
Biczysko, M., Bloino, J., Santoro, F., Barone, V., (2011) Computational Strategies for Spectroscopy: From Small Molecules to NanoSystems, , ed. V. Barone, Wiley, Chichester, UK, chap. 8
Adamo, C., Barone, V., (1999) J. Chem. Phys., 110, p. 6158
Barone, V., Improta, R., Rega, N., (2008) Acc. Chem. Res., 41, p. 605
Jacquemin, D., Perpete, E.A., Ciofini, I., Adamo, C., (2009) Acc. Chem. Res., 42, p. 326
Santoro, F., A Fortran 77 Code, , http://village.pi.iccom.cnr.it
Barone, V., Bloino, J., Biczysko, M., Santoro, F., (2009) J. Chem. Theory Comput., 5, p. 540
Frisch, M.J., (2009) Et Al., , Gaussian 09, Revision A.02, Gaussian Inc., Wallingford CT
Weijo, V., Mennucci, B., Frediani, L., (2010) J. Chem. Theory Comput., 6, p. 3358
Kim, H.J., (1996) J. Chem. Phys., 105, p. 6818
Beck, H., J ckle, A., Worth, G. A., Meyer, H. -D., (2000) Phys. Rep., 324, p. 1
Jankowiak, H. -C., Stuber, J. L., Berger, R., (2007) J. Chem. Phys., 127, p. 234101
Horng, M. L., Gardecki, J. A., Papazyan, A., Maroncelli, M., (1995) J. Phys. Chem., 99, p. 17311
Fee, R. S., Maroncelli, M., (1994) Chem. Phys., 183, p. 235
Lustres, L. P., Kovalenko, S. A., Mosquera, M., Senyushkina, T., Flasche, W., Ernsting, N. P., (2005) Angew. Chem., Int. Ed., 44, p. 5635
Kovalenko, S. A., Ruthmann, J., Ernsting, N. P., (1997) Chem. Phys. Lett., 271, p. 40
Kovalenko, S. A., Ernsting, N. P., Ruthmann, J., (1997) J. Chem. Phys., 106, p. 3504
Lustres, L. P., Rodriguez-Prieto, F., Mosquera, M., Senyushkina, T. A., Ernsting, N. P., Kovalenko, S. A., (2007) J. Am. Chem. Soc., 129, p. 5408
Matyushov, D. V., Newton, M. D., (2001) J. Phys. Chem. A, 105, p. 8516
Marcus, R. A., (1963) J. Chem. Phys., 38, p. 335
Marcus, R. A., (1989) J. Phys. Chem., 93, p. 3078
Frisch, M. J., (2009) Et Al., , Gaussian 09, Revision A. 02, Gaussian Inc., Wallingford CT
Kim, H. J., (1996) J. Chem. Phys., 105, p. 6818
Computing the inhomogeneous broadening of electronic transitions in solution: A first-principle quantum mechanical approach
Starting from Marcus's relationship connecting the inhomogeneous broadening with the solvent reorganization energy and exploiting recent state-specific developments in PCM/TD-DFT calculations, we propose a procedure to estimate the polar broadening of optical transitions. When applied to two representative molecular probes, coumarin C153 and 4-aminophthalimide, in different solvents, our approach provides for the polar broadening values fully consistent with the experimental ones. Thanks to these achievements, for the first time fully ab initio vibrationally resolved absorption spectra in solution are computed, obtaining spectra for coumarin C153 in remarkable agreement with experiments. © 2011 the Owner Societies.
Starting from Marcus's relationship connecting the inhomogeneous broadening with the solvent reorganization energy and exploiting recent state-specific developments in PCM/TD-DFT calculations, we propose a procedure to estimate the polar broadening of optical transitions. When applied to two representative molecular probes, coumarin C153 and 4-aminophthalimide, in different solvents, our approach provides for the polar broadening values fully consistent with the experimental ones. Thanks to these achievements, for the first time fully ab initio vibrationally resolved absorption spectra in solution are computed, obtaining spectra for coumarin C153 in remarkable agreement with experiments. © 2011 the Owner Societies.
Computing the inhomogeneous broadening of electronic transitions in solution: A first-principle quantum mechanical approach
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Computing the inhomogeneous broadening of electronic transitions in solution: A first-principle quantum mechanical approach
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Improta R, Barone V, Santoro F
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* Inhibition of carbonic anhydrase IX targets primary tumors, metastases, and cancer stem cells: Three for the price of one (532 views)
Med Res Rev (ISSN: 1098-1128electronic, 0198-6325linking), 2018 Sep; 38(6): 1799-1836.
Impact Factor: 8.29
View Export to BibTeX Export to EndNote
Di Menna L, Joffe ME, Iacovelli L, Orlando R, Lindsley CW, Mairesse J, Gressèns P, Cannella M, Caraci F, Copani A, Bruno V, Battaglia G, Conn PJ, Nicoletti F
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Neuropharm (ISSN: 0028-3908linking, 1873-7064electronic), 2018 Jan; 128: 301-313.
Impact Factor: 3.383
View Export to BibTeX Export to EndNote
De Simone G, Supuran CT
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Bba-Gen Subjects (ISSN: 1570-9639, 0006-3002, 0925-4439), 2010 Feb; 1804(2): 404-409.
Impact Factor: 2.773
View Export to BibTeX Export to EndNote
Guler OO, De Simone G, Supuran CT
* Drug design studies of the novel antitumor targets carbonic anhydrase IX and XII (540 views)
Curr Med Chem (ISSN: 0929-8673, 1875-533x, 1875-533xelectronic), 2010; 17(15): 1516-1526.
Impact Factor: 4.63
View Export to BibTeX Export to EndNote
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* Toward effective and reliable fluorescence energies in solution by a new state specific polarizable continuum model time dependent density functional theory approach (459 views)
J Chem Phys (ISSN: 0021-9606, 0897-690online), 2007 Sep 21; 127(7): N/D-N/D.
Impact Factor: 3.044
View Export to BibTeX Export to EndNote
Santoro F, Lami A, Improta R, Barone V
* Effective method to compute vibrationally resolved optical spectra of large molecules at finite temperature in the gas phase and in solution (459 views)
J Chem Phys (ISSN: 0021-9606, 0897-690online), 2007 May 14; 126(18): 184102-184102.
Impact Factor: 3.044
View Export to BibTeX Export to EndNote
Improta R, Barone V, Santoro F
* Ab initio calculations of absorption spectra of large molecules in solution: Coumarin C153 (343 views)
Angew Chem Int Ed (ISSN: 1433-7851, 1521-3773electronic, 1433-7851linking), 2007; 46(3): 405-408.
Impact Factor: 10.031
View Export to BibTeX Export to EndNote
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 (332 views)
J Chem Phys (ISSN: 0021-9606, 0897-690online), 2006 Sep 7; 125(5): N/D-N/D.
Impact Factor: 3.166
View Export to BibTeX Export to EndNote
8 Records (5 excluding Abstracts).
Total impact factor: 38.361 (29.107 excluding Abstracts).
Total 5 year impact factor: 31.006 (21.778 excluding Abstracts).
Total impact factor: 38.361 (29.107 excluding Abstracts).
Total 5 year impact factor: 31.006 (21.778 excluding Abstracts).
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