Home Research Locations About us Organization Staff Contacts Education Login Documents IT
Projects highlights

INCIPIT

ISTAPCA (836 views)

Euro-BioImaging

Instruct-IT

Fondazione Veronesi

Fondo Europeo Pesca (248 views)

 INMiND (912 views)

 PRIN (1016 views)

 eHealthNet (839 views)

  Ponrec (794 views)

MFAG Grant (862 views)


Links

 |<  < >  >| 

    Export to BibTeX    Export to EndNote

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.

Affiliations ▼
*** IBB - CNR Affiliation

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

Details ▼
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

References ▼
Garnier, F., Hajlaoui, R., Yassar, A., Srivastava, P., (1994) Science, 265, pp. 1684-168

Friend, S.H., Gymer, R.W., Holmes, A.B., Burroughes, J.H., Marks, R.N., Taliani, C., Bradley, D.D.C., Salaneck, W.R., (1999) Nature, 397, pp. 121-128

Dimitrakopoulos, C.D., Malenfant, P.R.L., (2002) Adv. Mater., 14, pp. 99-117

Fichou, D., (1999) Handbook of Oligo- And Polythiophenes, , Wiley-VCH: Weinheim

Facchetti, A., Yoon, M.-H., Stern, C.L., Hutchinson, G.R., Ratner, M.A., Marks, T.J., (2004) J. Am. Chem. Soc., 126, pp. 13480-13501

Yoon, M.-H., Dibenedetto, S.A., Russell, M.T., Facchetti, A., Marks, T.J., (2007) Chem. Mater., 19, pp. 4864-4881

Murphy, A.R., Fréchet, J.M.J., (2007) Chem. Rev., 107, pp. 1066-1096

Perepichka, I.F., Perepichka, D.F., (2009) Handbook of Thiophene-Based Materials: Applications in Organic Electronics and Photonics, , John Wiley & Sons: Chichester

Zade, S.S., Zamoshchik, N., Bendikov, M., (2011) Acc. Chem. Res., 44, pp. 14-24

Gierschner, J., Cornil, J., Egelhaaf, H.-J., (2007) Adv. Mater., 19, pp. 173-191

Becker, R.S., De Melo, J.S., MaçAnita, A.L., Elisei, F., (1996) J. Phys. Chem., 100, pp. 18683-18695

Takayanagi, M., Gejo, T., Hanazaki, I., (1994) J. Phys. Chem., 98, pp. 12893-12898

Belletete, M., Leclerc, M., Durocher, G., (1994) J. Phys. Chem., 98, pp. 9450-9456

Yang, A., Kuroda, M., Shiraishi, Y., Kobayashi, T., (1998) J. Phys. Chem. B, 102, pp. 3706-3711

Chadwick, J.E., Kohler, B.E., (1994) J. Phys. Chem., 98, pp. 3631-3637

Birnbaum, D., Kohler, B.E., (1989) J. Chem. Phys., 90, pp. 3506-3510

Birnbaum, D., Fichou, D., Kohler, B.E., (1992) J. Chem. Phys., 96, pp. 165-169

Gao, J., Blondeau, P., Salice, P., Menna, E., Bártová, B., Hébert, C., Leschner, J., Loi, M.A., (2011) Small, 7, pp. 1721-1721

Aragó, J., Viruela, P.M., Gierschner, J., Ortí, E., Milián Medina, B., (2011) Phys. Chem. Chem. Phys., 13, pp. 1457-1465

MacChi, G., Milián Medina, B., Zambianchi, M., Tubino, R., Cornil, J., Barbarella, G., Gierschner, J., Meinardi, F., (2009) Phys. Chem. Chem. Phys., 11, pp. 984-990

Gierschner, J., MacK, H.-G., Egelhaaf, H.-J., Schweizer, S., Doser, B., Oelkrug, D., (2003) Synth. Met., 138, pp. 311-315

Petelenz, P., Andrzejak, M., (2000) J. Chem. Phys., 113, pp. 11306-11314

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

Andrzejak, M., Pawlikowski, M.T., (2008) J. Phys. Chem. A, 112, pp. 13737-13744

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

Negri, F., Zgierski, M.Z., (1994) J. Chem. Phys., 100, pp. 2571-2587

Heimel, G., Daghofer, M., Gierschner, J., List, E.J.W., Grimsdale, A.C., Müllen, K., Beljonne, D., Zojer, E., (2005) J. Chem. Phys., 122, pp. 54501-54511

Furche, F., Ahlrichs, R., (2002) J. Chem. Phys., 117, p. 7433

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

Lee, C., Yang, W., Parr, R.G., (1988) Phys. Rev. B, 37, pp. 785-789

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

Adamo, C., Barone, V., (1999) J. Chem. Phys., 110, pp. 6158-6169

Yanai, T., Tew, D., Handy, N., (2004) Chem. Phys. Lett., 393, pp. 51-57

Tomasi, J., Mennucci, B., Cammi, R., (2005) Chem. Rev., 105, pp. 2999-3093

Cossi, M., Barone, V., (2001) J. Chem. Phys., 115, pp. 4708-4717

Scalmani, G., Frisch, M.J., Mennucci, B., Tomasi, J., Cammi, R., Barone, V., (2006) J. Chem. Phys., 124, pp. 94107-94121

Improta, R., Barone, V., Scalmani, G., Frisch, M.J., (2006) J. Chem. Phys., 125, pp. 54103-54111

Improta, R., Frisch, M.J., Scalmani, G., Barone, V., (2007) J. Chem. Phys., 127, pp. 74504-74512

Improta, R., UV-Visible Absorption and Emission Energies in Condensed phase by PCM-TD-DFT methods (2011) Computational Strategies for Spectroscopy: From Small Molecules to Nanosystems, pp. 39-76. , Barone, V. John Wiley & Sons: Chichester

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

Gaussian, Inc. Wallingford, CTBiczysko, M., Bloino, J., Santoro, F., Barone, V., Time-Independent Approaches to Simulate Electronic Spectra Lineshapes: From Small Molecules to Macrosystems (2011) Computational Strategies for Spectroscopy: From Small Molecules to Nanosystems, pp. 361-443. , Barone, V. John Wiley & Sons: Chichester

Lami, A., Santoro, F., Time-Dependent Approaches to Calculation of Steady-State Vibronic Spectra: From Fully Quantum to Classical Approaches (2011) Computational Strategies for Spectroscopy: From Small Molecules to Nano Systems, pp. 475-516. , Barone, V. John Wiley & Sons: Chichester

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

Hazra, A., Noiijen, M., (2005) J. Chem. Phys., 122, p. 204327

Santoro, F., Lami, A., Improta, R., Barone, V., (2007) J. Chem. Phys., 126, pp. 184102-184112

Bloino, J., Biczysko, M., Santoro, F., Barone, V., (2010) J. Chem. Theory Comput., 6, pp. 1256-1274

Kupka, H., Cribb, P.H., (1986) J. Chem. Phys., 85, pp. 1303-1315

Peluso, A., Santoro, F., Del Re, G., (1997) Int. J. Quantum Chem., 63, pp. 233-244

Santoro, F., Improta, R., Lami, A., Bloino, J., Barone, V., (2007) J. Chem. Phys., 126, pp. 84509-84521

Barone, V., Bloino, J., Biczysko, M., Santoro, F., (2009) J. Chem. Theory Comput., 5, pp. 540-554

Picconi, D., Lami, A., Santoro, F., (2012) J. Chem. Phys., 136, pp. 244104-244121

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

Borrelli, R., Peluso, A., (2006) J. Chem. Phys., 125, pp. 194308-194315

Andrzejak, M., Witek, H.A., (2011) Theor. Chem. Acc., 129, pp. 161-172

Siegrist, T., Kloc, C., Laudise, R.A., Katz, H.E., Haddon, R.C., (1998) Adv. Mater., 10, pp. 379-382

Dierksen, M., Grimme, S., (2004) J. Phys. Chem. A, 108, pp. 10225-10237

Jacquemin, D., Perpete, E.A., Ciofini, I., Adamo, C., (2009) Acc. Chem. Res., 42, pp. 326-334

Jacquemin, D., Planchat, A., Adamo, C., Mennucci, B., (2012) J. Chem. Theory Comput., 8, pp. 2359-2372

Jacquemin, D., Brémond, 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

Cammi, R., Corni, S., Mennucci, B., Tomasi, J., (2005) J. Chem. Phys., 122, pp. 104513-104524

Corni, S., Cammi, R., Mennucci, B., Tomasi, J., (2005) J. Chem. Phys., 123, pp. 134512-134521

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

Weijo, V., Mennucci, B., Frediani, L., (2010) J. Chem. Theory Comput., 6, pp. 3358-3364

Amovilli, C., Mennucci, B., (1997) J. Phys. Chem. B, 101, pp. 1051-1057

Curutchet, C., Orozco, M., Luque, F.J., Mennucci, B., Tomasi, J., (2006) J. Comput. Chem., 27, pp. 1769-1780

Barone, V., (2005) J. Chem. Phys., 122, p. 014108

Friend, S. H., Gymer, R. W., Holmes, A. B., Burroughes, J. H., Marks, R. N., Taliani, C., Bradley, D. D. C., Salaneck, W. R., (1999) Nature, 397, pp. 121-128

Dimitrakopoulos, C. D., Malenfant, P. R. L., (2002) Adv. Mater., 14, pp. 99-117

Yoon, M. -H., Dibenedetto, S. A., Russell, M. T., Facchetti, A., Marks, T. J., (2007) Chem. Mater., 19, pp. 4864-4881

Murphy, A. R., Fr chet, J. M. J., (2007) Chem. Rev., 107, pp. 1066-1096

Perepichka, I. F., Perepichka, D. F., (2009) Handbook of Thiophene-Based Materials: Applications in Organic Electronics and Photonics, , John Wiley & Sons: Chichester

Zade, S. S., Zamoshchik, N., Bendikov, M., (2011) Acc. Chem. Res., 44, pp. 14-24

Becker, R. S., De Melo, J. S., Ma Anita, A. L., Elisei, F., (1996) J. Phys. Chem., 100, pp. 18683-18695

Chadwick, J. E., Kohler, B. E., (1994) J. Phys. Chem., 98, pp. 3631-3637

Arag, J., Viruela, P. M., Gierschner, J., Ort, E., Mili n Medina, B., (2011) Phys. Chem. Chem. Phys., 13, pp. 1457-1465

MacChi, G., Mili n Medina, B., Zambianchi, M., Tubino, R., Cornil, J., Barbarella, G., Gierschner, J., Meinardi, F., (2009) Phys. Chem. Chem. Phys., 11, pp. 984-990

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


Related activities ▼
No results.

Related papers ▼
No results.

Related bibliography ▼

Content: [X]
Extended

Authors: [X]
AND Paper type: [X]

AND Start date: End date: [X]   AND Site:    AND  IBB affiliation

[Clear form]

<=2001 2002 2003 2004 2005 2006 2007 2008 2009 2010 2011 2012 2013 2014 2015 2016 2017   ALL YEARS

Sort by: date    title    journal    authors      impact factor

* 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.

View    Export to BibTeX    Export to EndNote    Upload PDF
* Effective method to compute vibrationally resolved optical spectra of large molecules at finite temperature in the gas phase and in solution (37 views)
Santoro F, Lami A, Improta R, Barone V
J Chem Physj Chem Phys (ISSN: 0021-9606), 2007 May 14; 126(18): 184102-184102.

View    Export to BibTeX    Export to EndNote    Upload PDF
* Effective method to compute Franck-Condon integrals for optical spectra of large molecules in solution (43 views)
Santoro F, Improta R, Lami A, Bloino J, Barone V
J Chem Physj Chem Phys (ISSN: 0021-9606), 2007 Feb 28; 126(8): 084509-084509.

View    Export to BibTeX    Export to EndNote    Upload PDF


4 Records (1 excluding Abstracts and Conferences).
Total impact factor: 13.564 (4.198 excluding Abstracts and Conferences).
Total 5-year impact factor: 13.449 (4.023 excluding Abstracts and Conferences).



Your bibliography query: (([btitle, keywords, abstract] VIBRATIONALLY AND [btitle, keywords, abstract] RESOLVED AND [btitle, keywords, abstract] ABSORPTION)) AND NOT [id] = 10625



Last modified by Bruno Alfano on Thursday 12 March 2015, 17:13:31
46 views. Last viewed on Thursday 14 September 2017, 7:35:51


Webmaster and developer: Marco Comerci
For problems and suggestions: adminibb.cnr.it
Last updated: Wednesday 20 September 2017, 10:43:29