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Ab initio calculations of absorption spectra of large molecules in solution: Coumarin C153 (83 visite)

Improta R, Barone V, Santoro F

Angew Chem Int Ed (ISSN: 1433-7851, 1521-3773electronic), 2007; 46(3): 405-408.

Tipo di articolo: Journal Article,

Impact factor: 10.031

Impact factor a 5 anni: 10.329


Parole chiave: 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,

Url: http://www.scopus.com/inward/record.url?eid=2-s2.0-33846403719&partnerID=40&md5=646b599ea2ff42aaf5a22c78b5b74a0b

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.
*** 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
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

Nessun risultato.
Nessun risultato.


Contiene: [X]      Estesa  

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* Influence of base stacking on excited-state behavior of polyadenine in water, based on time-dependent density functional calculations (63 visite)
Santoro F, Barone V, Improta R
Proc Natl Acad Sci U S A (ISSN: 0027-8424, 1091-6490, 0027-8424print), 2007; 104(24): 9931-9936.
Dettagli    Esporta in BibTeX    Esporta in EndNote

* Structure and magnetic properties of nitroxide molecular crystals by density functional calculations employing periodic boundary conditions (68 visite)
Improta R, Kudin KN, Scuseria GE, Barone V
J Am Chem Soc (ISSN: 0002-7863, 0002-2786, 1520-5126), 2002 Jan 9; 124(1): 113-120.
Dettagli    Esporta in BibTeX    Esporta in EndNote



2 Records (2 escludendo Abstract e Conferenze).
Impact factor totale: 15.799 (15.799 escludendo Abstract e Conferenze).
Impact factor a 5 anni totale: 21.384 (21.384 escludendo Abstract e Conferenze).

Interrogazione bibliografica effettuata: (([btitle] "Ab Initio Calculations" OR [btitle] "Computer Chemistry" OR [btitle] "Density Functional Calculations" OR [btitle] "Franck-Condon Factors" OR [btitle] "Uv Vis Spectroscopy") AND NOT [id] = 9264)







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