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Ab initio calculations of absorption spectra of large molecules in solution: Coumarin C153 (50 views)

Improta R, Barone V, Santoro F

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

Abstract
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.

Affiliations ▼
*** IBB - CNR Affiliation

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

Details ▼
Impact factor: 10.031, 5-year impact factor: 10.329

Paper type: Journal Article,

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,

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

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12 Records (12 excluding Abstracts and Conferences).
Total impact factor: 58.683 (58.683 excluding Abstracts and Conferences).
Total 5-year impact factor: 58.95 (58.95 excluding Abstracts and Conferences).



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