Vibrationally resolved absorption and emission spectra of dithiophene in the gas phase and in solution by first-principle quantum mechanical calculations

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Vibrationally resolved absorption and emission spectra of dithiophene in the gas phase and in solution by first-principle quantum mechanical calculations (46 views)

Stendardo E, Avila FJA, Santoro F, Improta R

J Chem Theory Comput (ISSN: 1549-9618, 1549-9626electronic, 1549-9618linking), 2012; 8(11): 4483-4493.

Abstract
The absorption and emission spectra of dithiophene have been computed in different environments (gas phase, apolar, and polar solvents) and at different temperatures, including Duschinsky, temperature and solvent effects at full ab initio level, and considering the anharmonicity of the double well potential associated with the inter-ring torsional mode. The computed spectra are in very good agreement with the experimental ones, allowing for a complete assignment of the main vibrational features. Five different density functionals (BLYP, B3LYP, CAM-B3LYP, BHLYP, and PBE0) have been tested, and CAM-B3LYP and PBE0 are the most accurate. © 2012 American Chemical Society.

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*** IBB - CNR Affiliation

CNR-Consiglio Nazionale Delle Ricerche, Istituto di Biostrutture e Biommagini (IBB-CNR), Via Mezzocannone 16, I-80136, Napoli, Italy

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Impact factor: 5.31, 5-year impact factor: 6.205

Paper type: Journal Article,

Keywords: Not available.

Url: http://www.scopus.com/inward/record.url?eid=2-s2.0-84869008455&partnerID=40&md5=24396480da8414d376588b3f8719a14d

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Spano, F. C., Silvestri, L., Spearman, P., Raimondo, L., Tavazzi, S., (2007) J. Chem. Phys., 127, pp. 184703-184714

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Total 5-year impact factor: 13.449 (4.023 excluding Abstracts and Conferences).

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