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Computing the inhomogeneous broadening of electronic transitions in solution: A first-principle quantum mechanical approach (41 views)

Avila FF, Improta R, Santoro F, Barone V

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

Abstract
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.

Affiliations ▼
*** IBB - CNR Affiliation

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

Details ▼
Impact factor: 4.198, 5-year impact factor: 4.023

Paper type: Journal Article,

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,

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

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