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.
Export to BibTeX Export to EndNote
Paper type: Journal Article,
Impact factor: 10.031, 5-year impact factor: 10.329
Url: http://www.scopus.com/inward/record.url?eid=2-s2.0-33846403719&partnerID=40&md5=646b599ea2ff42aaf5a22c78b5b74a0b
Keywords: Ab Initio Calculations, Computer Chemistry, Density Functional Calculations, Franck-Condon Factors, Uv Vis Spectroscopy, Franck Condon Factors, Spectral Shift, Absorption Spectroscopy, Light Modulation, Solutions, Solvents, Spectrum Analysis, Molecular Vibrations, Coumarin, Coumarin C153, Coumarin Derivative, Cyclohexane, Cyclohexane Derivative, Dimethyl Sulfoxide, Fused Heterocyclic Rings, Unclassified Drug, Article, Biology, Chemical Structure, Solution And Solubility, Computational Biology, Heterocyclic Compounds With 4 Or More Rings, Molecular Structure,
Affiliations:
*** IBB - CNR ***
Dipartimento di Chimica, Università Federico II, Complesso 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:
Fleming, G.R., (1986) Chemical Applications of Ultrafast Spectroscopy, , Oxford University, New Yor
(1998) Structure and Dynamics of Electronic Excited States, , Eds, J. Laane, H. Takahashi, A. D. Bandrauk, Springer, Heidelberg
Wang, C.H., (1985) Spectroscopy of condensed media, , Academic Press, New York
Dreuw, A., Head-Gordon, M., (2005) Chem. Rev, 105, p. 4009
Andersson, K., Roos, B.O., (1995) Modern Electronic Structure Theory, 1, p. 55. , Ed, D. R. Yarkony, World Scientific, New York
Dierksen, M., Grimme, S., (2004) J. Chem. Phys, 120, p. 3544
Berger, R., Fischer, C., Kiessinger, M., (1998) J. Phys. Chem. A, 102, p. 7157
Grimme, S., (2004) Rev. Comput. Chem, 20, p. 153
Rodriguez-Garcia, V., Yagi, K., Hirao, K., Iwata, S., Hirata, S., (2006) J. Chem. Phys, 125, p. 014109
Burke, K., Werschnik, J., Gross, E.K.U., (2005) J. Chem. Phys, 123, p. 62206
Caillie, C.V., Amos, R.D., (1999) Chem. Phys. Lett, 308, p. 249
Furche, F., Ahlrichs, R., (2002) J. Chem. Phys, 117, p. 7433
Scalmani, G., Frisch, M.J., Mennucci, B., Tomasi, J., Cammi, R., Barone, V., (2006) J. Chem. Phys, 124, p. 094107
Cave, R.J., Castner Jr., E.W., (2002) J. Phys. Chem. A, 106, p. 12117
Maroncelli, M., Fleming, G.R., (1987) J. Chem. Phys, 86, p. 6221
Horng, M.L., Gardecki, J.A., Papazyan, A., Maroncelli, M., (1995) J. Phys. Chem, 99, p. 17311
Stratt, R.M., Maroncelli, M., (1996) J. Phys. Chem, 100, p. 12981
Matyushov, D.V., Newton, M.D., (2001) J. Phys. Chem. A, 105, p. 8516
Mühlpfordt, A., Schanz, R., Ernsting, N.P., Farzdtinov, V., Grimme, S., (1999) Phys. Chem. Chem. Phys, 1, p. 3209
Zhao, L.J., Lustres, J.L.P., Farztdinov, V., Ernsting, N.P., (2005) Phys. Chem. Chem. Phys, 7, p. 1716
Lustres, J.L.N., Kovalenko, S.A., Mosquera, M., Senyushkina, T., Flasche, W., Ernsting, N.P., (2005) Angew. Chem, 117, p. 5779
Angew, (2005) Chem. Int. Ed, 44, p. 5635
Ingrosso, F., Ladanyi, B.M., Mennucci, B., Elola, M.D., Tomasi, J., (2005) J. Phys. Chem. B, 109, p. 3553
Lami, A., Petrongolo, C., Santoro, F., (2004) Conical Intersections, Electronic Structure, Dynamics & Spectroscopy, , Eds, W. Domcke, D. R. Yarkony, H. Koppel, World Scientific Publishing, Singapore
Cammi, R., Mennucci, B., Tomasi, J., (2000) J. Phys. Chem. A, 104, p. 5631
Cossi, M., Barone, V., Robb, M.A., (1999) J. Chem. Phys, 177, p. 5295
Tomasi, J., Mennucci, B., Cammi, R., (2005) Chem. Rev, 105, p. 2999
Improta, R., Barone, V., Scalmani, G., Frisch, M., (2006) J. Chem. Phys, 125, p. 54103
Sharp, T.E., Rosenstock, H.M., (1964) J. Chem. Phys, 41, p. 3453
Peluso, A., Santoro, F., Del Re, G., (1997) Int. J. Quantum Chem, 63, p. 233
Gaussian03 Revision C.02, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, J. A. Montgomery, Jr, T. Vreven, K. N. Kudin, J. C. Burant, J. M. Millam, S. S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G. A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Kiene, X. Li, J. E. Knox, H. P. Hratchian, J. B. Cross, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, P. Y. Ayala, K. Morokuma, G. A. Voth, P. Salvador, J. J. Dannenberg, V. G. Zakrzewski, S. Dapprich, A. D. Daniels, M. C. Strain, O. Farkas, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. V. Ortiz, Q. Cui, A. G. Baboul, S. Clifford, J. Cioslowski, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, M. CAdamo, C., Barone, V., (1999) J. Chem. Phys, 110, p. 6158
Adamo, C., Scuseria, G.E., Barone, V., (1999) J. Chem. Phys, 111, p. 2889
Pryor, B.A., Palmer, P.M., Chen, Y., Topp, M.R., (1999) Chem. Phys. Lett, 299, p. 536
Fleming, G. R., (1986) Chemical Applications of Ultrafast Spectroscopy, , Oxford University, New Yor
(1998) Structure and Dynamics of Electronic Excited States, , Eds, J. Laane, H. Takahashi, A. D. Bandrauk, Springer, Heidelberg
Wang, C. H., (1985) Spectroscopy of condensed media, , Academic Press, New York
Caillie, C. V., Amos, R. D., (1999) Chem. Phys. Lett, 308, p. 249
Cave, R. J., Castner Jr., E. W., (2002) J. Phys. Chem. A, 106, p. 12117
Horng, M. L., Gardecki, J. A., Papazyan, A., Maroncelli, M., (1995) J. Phys. Chem, 99, p. 17311
Stratt, R. M., Maroncelli, M., (1996) J. Phys. Chem, 100, p. 12981
Matyushov, D. V., Newton, M. D., (2001) J. Phys. Chem. A, 105, p. 8516
M hlpfordt, A., Schanz, R., Ernsting, N. P., Farzdtinov, V., Grimme, S., (1999) Phys. Chem. Chem. Phys, 1, p. 3209
Zhao, L. J., Lustres, J. L. P., Farztdinov, V., Ernsting, N. P., (2005) Phys. Chem. Chem. Phys, 7, p. 1716
Lustres, J. L. N., Kovalenko, S. A., Mosquera, M., Senyushkina, T., Flasche, W., Ernsting, N. P., (2005) Angew. Chem, 117, p. 5779
Sharp, T. E., Rosenstock, H. M., (1964) J. Chem. Phys, 41, p. 3453
Pryor, B. A., Palmer, P. M., Chen, Y., Topp, M. R., (1999) Chem. Phys. Lett, 299, p. 536
Angew Chem Int Ed (ISSN: 1433-7851, 1521-3773electronic, 1433-7851linking), 2007; 46(3): 405-408.
Export to BibTeX Export to EndNote
Paper type: Journal Article,
Impact factor: 10.031, 5-year impact factor: 10.329
Url: http://www.scopus.com/inward/record.url?eid=2-s2.0-33846403719&partnerID=40&md5=646b599ea2ff42aaf5a22c78b5b74a0b
Keywords: Ab Initio Calculations, Computer Chemistry, Density Functional Calculations, Franck-Condon Factors, Uv Vis Spectroscopy, Franck Condon Factors, Spectral Shift, Absorption Spectroscopy, Light Modulation, Solutions, Solvents, Spectrum Analysis, Molecular Vibrations, Coumarin, Coumarin C153, Coumarin Derivative, Cyclohexane, Cyclohexane Derivative, Dimethyl Sulfoxide, Fused Heterocyclic Rings, Unclassified Drug, Article, Biology, Chemical Structure, Solution And Solubility, Computational Biology, Heterocyclic Compounds With 4 Or More Rings, Molecular Structure,
Affiliations:
*** IBB - CNR ***
Dipartimento di Chimica, Università Federico II, Complesso 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:
Fleming, G.R., (1986) Chemical Applications of Ultrafast Spectroscopy, , Oxford University, New Yor
(1998) Structure and Dynamics of Electronic Excited States, , Eds, J. Laane, H. Takahashi, A. D. Bandrauk, Springer, Heidelberg
Wang, C.H., (1985) Spectroscopy of condensed media, , Academic Press, New York
Dreuw, A., Head-Gordon, M., (2005) Chem. Rev, 105, p. 4009
Andersson, K., Roos, B.O., (1995) Modern Electronic Structure Theory, 1, p. 55. , Ed, D. R. Yarkony, World Scientific, New York
Dierksen, M., Grimme, S., (2004) J. Chem. Phys, 120, p. 3544
Berger, R., Fischer, C., Kiessinger, M., (1998) J. Phys. Chem. A, 102, p. 7157
Grimme, S., (2004) Rev. Comput. Chem, 20, p. 153
Rodriguez-Garcia, V., Yagi, K., Hirao, K., Iwata, S., Hirata, S., (2006) J. Chem. Phys, 125, p. 014109
Burke, K., Werschnik, J., Gross, E.K.U., (2005) J. Chem. Phys, 123, p. 62206
Caillie, C.V., Amos, R.D., (1999) Chem. Phys. Lett, 308, p. 249
Furche, F., Ahlrichs, R., (2002) J. Chem. Phys, 117, p. 7433
Scalmani, G., Frisch, M.J., Mennucci, B., Tomasi, J., Cammi, R., Barone, V., (2006) J. Chem. Phys, 124, p. 094107
Cave, R.J., Castner Jr., E.W., (2002) J. Phys. Chem. A, 106, p. 12117
Maroncelli, M., Fleming, G.R., (1987) J. Chem. Phys, 86, p. 6221
Horng, M.L., Gardecki, J.A., Papazyan, A., Maroncelli, M., (1995) J. Phys. Chem, 99, p. 17311
Stratt, R.M., Maroncelli, M., (1996) J. Phys. Chem, 100, p. 12981
Matyushov, D.V., Newton, M.D., (2001) J. Phys. Chem. A, 105, p. 8516
Mühlpfordt, A., Schanz, R., Ernsting, N.P., Farzdtinov, V., Grimme, S., (1999) Phys. Chem. Chem. Phys, 1, p. 3209
Zhao, L.J., Lustres, J.L.P., Farztdinov, V., Ernsting, N.P., (2005) Phys. Chem. Chem. Phys, 7, p. 1716
Lustres, J.L.N., Kovalenko, S.A., Mosquera, M., Senyushkina, T., Flasche, W., Ernsting, N.P., (2005) Angew. Chem, 117, p. 5779
Angew, (2005) Chem. Int. Ed, 44, p. 5635
Ingrosso, F., Ladanyi, B.M., Mennucci, B., Elola, M.D., Tomasi, J., (2005) J. Phys. Chem. B, 109, p. 3553
Lami, A., Petrongolo, C., Santoro, F., (2004) Conical Intersections, Electronic Structure, Dynamics & Spectroscopy, , Eds, W. Domcke, D. R. Yarkony, H. Koppel, World Scientific Publishing, Singapore
Cammi, R., Mennucci, B., Tomasi, J., (2000) J. Phys. Chem. A, 104, p. 5631
Cossi, M., Barone, V., Robb, M.A., (1999) J. Chem. Phys, 177, p. 5295
Tomasi, J., Mennucci, B., Cammi, R., (2005) Chem. Rev, 105, p. 2999
Improta, R., Barone, V., Scalmani, G., Frisch, M., (2006) J. Chem. Phys, 125, p. 54103
Sharp, T.E., Rosenstock, H.M., (1964) J. Chem. Phys, 41, p. 3453
Peluso, A., Santoro, F., Del Re, G., (1997) Int. J. Quantum Chem, 63, p. 233
Gaussian03 Revision C.02, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, J. A. Montgomery, Jr, T. Vreven, K. N. Kudin, J. C. Burant, J. M. Millam, S. S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G. A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Kiene, X. Li, J. E. Knox, H. P. Hratchian, J. B. Cross, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, P. Y. Ayala, K. Morokuma, G. A. Voth, P. Salvador, J. J. Dannenberg, V. G. Zakrzewski, S. Dapprich, A. D. Daniels, M. C. Strain, O. Farkas, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. V. Ortiz, Q. Cui, A. G. Baboul, S. Clifford, J. Cioslowski, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, M. CAdamo, C., Barone, V., (1999) J. Chem. Phys, 110, p. 6158
Adamo, C., Scuseria, G.E., Barone, V., (1999) J. Chem. Phys, 111, p. 2889
Pryor, B.A., Palmer, P.M., Chen, Y., Topp, M.R., (1999) Chem. Phys. Lett, 299, p. 536
Fleming, G. R., (1986) Chemical Applications of Ultrafast Spectroscopy, , Oxford University, New Yor
(1998) Structure and Dynamics of Electronic Excited States, , Eds, J. Laane, H. Takahashi, A. D. Bandrauk, Springer, Heidelberg
Wang, C. H., (1985) Spectroscopy of condensed media, , Academic Press, New York
Caillie, C. V., Amos, R. D., (1999) Chem. Phys. Lett, 308, p. 249
Cave, R. J., Castner Jr., E. W., (2002) J. Phys. Chem. A, 106, p. 12117
Horng, M. L., Gardecki, J. A., Papazyan, A., Maroncelli, M., (1995) J. Phys. Chem, 99, p. 17311
Stratt, R. M., Maroncelli, M., (1996) J. Phys. Chem, 100, p. 12981
Matyushov, D. V., Newton, M. D., (2001) J. Phys. Chem. A, 105, p. 8516
M hlpfordt, A., Schanz, R., Ernsting, N. P., Farzdtinov, V., Grimme, S., (1999) Phys. Chem. Chem. Phys, 1, p. 3209
Zhao, L. J., Lustres, J. L. P., Farztdinov, V., Ernsting, N. P., (2005) Phys. Chem. Chem. Phys, 7, p. 1716
Lustres, J. L. N., Kovalenko, S. A., Mosquera, M., Senyushkina, T., Flasche, W., Ernsting, N. P., (2005) Angew. Chem, 117, p. 5779
Sharp, T. E., Rosenstock, H. M., (1964) J. Chem. Phys, 41, p. 3453
Pryor, B. A., Palmer, P. M., Chen, Y., Topp, M. R., (1999) Chem. Phys. Lett, 299, p. 536
Ab initio calculations of absorption spectra of large molecules in solution: Coumarin C153
Shapes changed by solvent: An ab initio method for calculating the absorption spectra of large molecules including solvent effects and molecular vibrations shows how the solvent can shift the spectra and modulate their shapes (see picture; black lines: stick representation of absorption spectrum). The computed spectra of coumarin C153 in various solvents agree with the experimental ones. (Figure Presented). © 2007 Wiley-VCH Verlag GmbH & Co. KGaA.
Shapes changed by solvent: An ab initio method for calculating the absorption spectra of large molecules including solvent effects and molecular vibrations shows how the solvent can shift the spectra and modulate their shapes (see picture; black lines: stick representation of absorption spectrum). The computed spectra of coumarin C153 in various solvents agree with the experimental ones. (Figure Presented). © 2007 Wiley-VCH Verlag GmbH & Co. KGaA.
Ab initio calculations of absorption spectra of large molecules in solution: Coumarin C153
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Ab initio calculations of absorption spectra of large molecules in solution: Coumarin C153
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Improta R, Kudin KN, Scuseria GE, Barone V
* Structure and magnetic properties of nitroxide molecular crystals by density functional calculations employing periodic boundary conditions (240 views)
J Am Chem Soc (ISSN: 0002-7863, 0002-2786, 1520-5126), 2002 Jan 9; 124(1): 113-120.
Impact Factor: 6.201
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11 Records (11 excluding Abstracts).
Total impact factor: 70.059 (70.059 excluding Abstracts).
Total 5 year impact factor: 76.076 (76.076 excluding Abstracts).
Total impact factor: 70.059 (70.059 excluding Abstracts).
Total 5 year impact factor: 76.076 (76.076 excluding Abstracts).
343 views. Last view on Wednesday 15 March 2023, 16:07:15
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