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Computing the inhomogeneous broadening of electronic transitions in solution: A first-principle quantum mechanical approach (86 visite)

Avila FF, Improta R, Santoro F, Barone V

Phys Chem Chem Phys (ISSN: 1463-9076, 1463-3907, 1463-9084electronic), 2011; 13(38): 17007-17012.

Tipo di articolo: Journal Article,

Impact factor: 3.573

Impact factor a 5 anni: 3.931


Parole chiave: 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,

Url: http://www.scopus.com/inward/record.url?eid=2-s2.0-80053241980&partnerID=40&md5=75cdfe16c4bbab92529f3fa9fd08574c

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.
*** 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
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Kovalenko, S. A., Ruthmann, J., Ernsting, N. P., (1997) Chem. Phys. Lett., 271, p. 40

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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

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Data iniziale: Data finale: [X]      Sede: Affiliazione IBB     
    
[Pulisci modulo]
Improta R, Barone V, Santoro F
* Ab initio calculations of absorption spectra of large molecules in solution: Coumarin C153 (89 visite)
Angew Chem Int Ed (ISSN: 1433-7851, 1521-3773electronic), 2007; 46(3): 405-408.
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1 Records (1 escludendo Abstract e Conferenze).
Impact factor totale: 10.031 (10.031 escludendo Abstract e Conferenze).
Impact factor a 5 anni totale: 10.329 (10.329 escludendo Abstract e Conferenze).







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