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 (80 visite)

Stendardo E, Avila FJA, Santoro F, Improta R

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

Tipo di articolo: Journal Article,

Impact factor: 5.389

Impact factor a 5 anni: 5.936

Parole chiave: Non disponibili.

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

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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Zhao, Z., Spano, F. C., (2005) J. Chem. Phys., 122, pp. 114701-114711

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

Vujanovich, E. C., Bloom, J. W. G., Wheeler, S. E., (2012) J. Phys. Chem. A, 116, pp. 2997-3003

Caillie, C. V., Amos, R. D., (1999) Chem. Phys. Lett., 308, p. 249

(2000) Chem. Phys. Lett., 317, p. 159

Becke, A. D., (1988) Phys. Rev. A, 38, pp. 3098-3100

Becke, A. D., (1993) J. Chem. Phys., 98, pp. 5648-5652

Frisch, M. J., Trucks, G. W., Schlegel, H. B., Scuseria, G. E., Robb, M. A., Cheeseman, J. R., Scalmani, G., Fox, D. J., (2009), Gaussian 09, Revision A. 2

Avila Ferrer, F. J., Santoro, F., (2012) Phys. Chem. Chem. Phys, 14, pp. 13549-13560

Beenken, W. J. D., (2008) Chem. Phys., 349, pp. 250-255

Jacquemin, D., Br mond, E., Planchat, A., Ciofini, I., Adamo, C., (2011) J. Chem. Theory Comput., 7, pp. 1882-1892

Lopez, G. V., Chang, C. -H., Johnson, P. M., Hall, G. E., Sears, T. J., Markiewicz, B., Milan, M., Teslja, A., (2012) J. Phys. Chem. A, 116, pp. 6750-6758

Lewis, J. D., Malloy, T. B., Chao, T. H., Laane, J., (1972) J. Mol. Struct., 12, pp. 427-449

McRae, E. G., (1957) J. Phys. Chem., 61, pp. 562-572

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Impact factor a 5 anni totale: 266.986 (206.429 escludendo Abstract e Conferenze).

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