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 (260 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.

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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


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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.
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, Scalmani G, Frisch MJ, Barone V
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Santoro F, Lami A, Improta R, Barone V
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Improta R, Barone V, Santoro F
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Improta R, Barone V, Scalmani G, Frisch MJ
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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).

Last modified by Marco Comerci on Sunday 12 July 2020, 13:14:59
260 views. Last view on Saturday 30 September 2023, 6:27:58