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

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.

Abstract
The authors present a new method for the computation of vibrationally resolved optical spectra of large molecules, including the Duschinsky rotation of the normal modes and the effect of thermal excitation. The method automatically selects the relevant vibronic contributions to the spectrum, independently of their frequency, and it is able to provide fully converged spectra with moderate computational times, both in vacuo and in solution. By describing the electronic states in the frame of the density functional theory and its time-dependent extension, they computed the room temperature absorption spectra of coumarin C153 and trans-stilbene in cyclohexane and the phosphorescence spectrum of porphyrazine in gas phase, showing that the method is fast and efficient. The comparison with experiment for trans-stilbene and coumarin C153 is very satisfactory, confirming the progress made toward a reliable method for the computation and interpretation for the optical spectra of large molecules. © 2007 American Institute of Physics.

Affiliations ▼
*** IBB - CNR Affiliation

Istituto per i Processi Chimico-Fisici-CNR, Area della Ricerca del CNR, Via Moruzzi 1, I-56124 Pisa, Italy

Dipartimento di Chimica, INSTM, Complesso Monte S. Angelo, via Cintia, I-80126 Napoli, Italy

Istituto di Biostrutture e Bioimmagini-CNR, via Mezzocannone 16, I-80134 Napoli, Italy

Details ▼
Impact factor: 3.122, 5-year impact factor: 3.142

Paper type: Abstract, Conference,

Keywords: Absorption Spectra, Computation Theory, Cyclohexane, Density Functional Theory, Electronic States, Spectrum Analyzers, Duschinsky Rotation, Gas Phase, Optical Spectra, Phosphorescence Spectrum, Thermal Excitation, Vibration Analysis, Coumarin C153, Coumarin Derivative, Fused Heterocyclic Rings, Stilbene Derivative, Unclassified Drug, Article, Chemical Model, Chemical Structure, Chemistry, Computer Simulation, Conformation, Methodology, Phase Transition, Solution And Solubility, Spectroscopy, Temperature, Heterocyclic Compounds With 4 Or More Rings, Molecular, Molecular Conformation, Spectrum Analysis,

Url: http://www.scopus.com/inward/record.url?eid=2-s2.0-34248394318&partnerID=40&md5=3c7d61abcc664e6a87467957774adc61

References ▼
Andersson, K., Malmqvist, P.A., Roos, B.O., (1992) J. Chem. Phys., 96, p. 1218. , 0021-9606 10.1063/1.46220

Noojen, M., Bartlett, R.J., (1997) J. Chem. Phys., 106, p. 6441

Koch, W., Holthausen, M.C., (2001) A Chemist's Guide to Density Functional Theory, , 2nd ed. (Wiley-VCH, Weinheim

Marques, M.A.L., Gross, E.K.U., (2004) Annu. Rev. Phys. Chem., 55, p. 427

Yawada, Y., Tsuneda, T., Yanagisawa, S., Yanai, T., Hirao, K., (2004) J. Chem. Phys., 120, p. 8425. , 0021-9606 10.1063/1.1688752

Kamiya, M., Sekino, H., Tsuneda, T., Hirao, K., (2005) J. Chem. Phys., 122, p. 234111

Tomasi, J., Mennucci, B., Cammi, R., (2005) Chem. Rev. (Washington, D.C.), 105, p. 2999

Improta, R., Barone, V., (2004) Chem. Rev. (Washington, D.C.), 104, p. 1231. , 0009-2665 10.1021/cr960085f

Rega, N., Cossi, M., Barone, V., (1997) J. Am. Chem. Soc., 119, p. 12962. , 0002-7863 10.1021/ja971838y

Santoro, F., Improta, R., Lami, A., Bloino, J., Barone, V., (2007) J. Chem. Phys., 126, p. 084509

Sharp, T.E., Rosenstock, H.M., (1964) J. Chem. Phys., 41, p. 3453

Doktorov, E.V., Malkin, I.A., Man'Ko, V.I., (1977) J. Mol. Spectrosc., 64, p. 302

Kupka, H., Cribb, P.H., (1986) J. Chem. Phys., 85, p. 1303

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

Weber, J., Hohlneicher, G., (2003) Mol. Phys., 101, p. 2125

Borrelli, R., Peluso, A., (2003) J. Chem. Phys., 119, p. 8437

Berger, R., Klessinger, M., (1997) J. Comput. Chem., 18, p. 1312

Berger, R., Fischer, C., Klessinger, M., (1998) J. Phys. Chem. A, 102, p. 7157

Dierksen, M., Grimme, S., (2004) J. Chem. Phys., 120, p. 3544

Lami, A., Petrongolo, C., Santoro, F., (2004) Conical Intersections, Electronic Structure, Dynamics and Spectroscopy, , edited by W.Domcke, D. R.Yarkony, and H.Koppel (World Scientific, Singapore

Duschinsky, F., (1937) Acta Physicochim. URSS, 7, p. 551

Liang, J., Li, H., (2005) Mol. Phys., 24, p. 3337

Adamo, C., Barone, V., (1999) J. Chem. Phys., 110, p. 6158

Scalmani, G., Frisch, M.J., Mennucci, B., Tomasi, J., Cammi, R., Barone, V., (2006) J. Chem. Phys., 124, p. 094107

Scalmani, G., Barone, V., Kudin, K.N., Pomelli, C.S., Scuseria, G.E., Frisch, M.J., (2004) Theor. Chem. Acc., 111, p. 90

Barone, V., Cossi, M., Tomasi, J., (1997) J. Chem. Phys., 107, p. 3210

Frisch, M.J., Trucks, G.W., Sehlegel, H.B., (2006)Gruner, D., Brumer, P., (1987) Chem. Phys. Lett., 138, p. 310

http:\village.unina.itHorbg, M.L., Gardecki, J.A., Papazyan, A., Maroncelli, M., (1995) J. Phys. Chem., 99, p. 17311

Improta, R., Santoro, F., (2005) J. Phys. Chem. A, 109, p. 10058

Orlandi, G., Gagliardi, L., Melandri, S., Caminati, W., (2002) J. Mol. Struct., 612, p. 383

Myers, A.B., Trulson, M.O., Mathies, R., (1985) J. Chem. Phys., 83, p. 5000

Hohlneicher, G., Wrzal, R., Lenoir, D., Frank, R., (1999) J. Phys. Chem. A, 103, p. 8969

Brancato, G., Rega, N., Barone, V., (2006) J. Chem. Phys., 125, p. 164515

Hazra, A., Nooijen, M., (2003) Int. J. Quantum Chem., 95, p. 643

Toniolo, A., Persico, M., (2001) J. Comput. Chem., 22, p. 968

Marques, M. A. L., Gross, E. K. U., (2004) Annu. Rev. Phys. Chem., 55, p. 427

Sharp, T. E., Rosenstock, H. M., (1964) J. Chem. Phys., 41, p. 3453

Doktorov, E. V., Malkin, I. A., Man'Ko, V. I., (1977) J. Mol. Spectrosc., 64, p. 302

Frisch, M. J., Trucks, G. W., Sehlegel, H. B., (2006) Gruner, D., Brumer, P., (1987) Chem. Phys. Lett., 138, p. 310

http: \village. unina. itHorbg, M. L., Gardecki, J. A., Papazyan, A., Maroncelli, M., (1995) J. Phys. Chem., 99, p. 17311

Myers, A. B., Trulson, M. O., Mathies, R., (1985) J. Chem. Phys., 83, p. 5000


Related activities ▼
No results.

Related papers ▼
Copper ion interaction with the RNase catalytic site fragment of the angiogenin protein: an experimental and theoretical investigation (public domain) (10 views)

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

* Absorption and emission spectral shapes of a prototype dye in water by combining classical/dynamical and quantum/static approaches (57 views)
Petrone A, Cerezo J, Ferrer FJA, Donati G, Improta R, Rega N, Santoro F
J Phys Chem A (ISSN: 1089-5639, 1520-5215electronic), 2015; 119(21): 5426-5438.

View    Export to BibTeX    Export to EndNote    Upload PDF
* First-principle computation of absorption and fluorescence spectra in solution accounting for vibronic structure, temperature effects and solvent inhomogenous broadening (102 views)
Avila Ferrer FJ, Cerezo J, Soto J, Improta R, Santoro F
Comput Theor Chem Elsevier (ISSN: 2210-271x), 2014 Jul 15; 1040-1041: 328-337.

View    Export to BibTeX    Export to EndNote    Upload PDF
* Relative stability of the La and Lb excited states in adenine and guanine: Direct evidence from TD-DFT calculations of MCD spectra (58 views)
Santoro F, Improta R, Fahleson T, Kauczor J, Norman P, Coriani S
J Phys Chem Lett (ISSN: 1948-7185, 1948-7185electronic), 2014 Jun 5; 5(11): 1806-1811.

View    Export to BibTeX    Export to EndNote    Upload PDF
* Barrierless photoisomerisation of the "simplest cyanine": Joining computational and femtosecond optical spectroscopies to trace the full reaction path (51 views)
Weigel A, Pfaffe M, Sajadi M, Mahrwald R, Improta R, Barone V, Polli D, Cerullo G, Ernsting NP, Santoro F
Phys Chem Chem Phys (ISSN: 1463-9076, 1463-3907, 1463-9084electronic), 2012; 14(38): 13350-13364.

View    Export to BibTeX    Export to EndNote    Upload PDF
* Interplay between "neutral" and "charge-transfer" excimers rules the excited state decay in adenine-rich polynucleotides (33 views)
Improta R, Barone V
Angew Chem Int Ed (ISSN: 1433-7851, 1521-3773electronic), 2011 Dec 9; 50(50): 12016-12019.

View    Export to BibTeX    Export to EndNote    Upload PDF
* The peculiar spectral properties of amino-substituted uracils: A combined theoretical and experimental study (56 views)
Banyasz A, Karpati S, Mercier Y, Reguero M, Gustavsson T, Markovitsi D, Improta R
J Phys Chem B (ISSN: 1520-6106, 1520-5207, 1520-5207electronic), 2010 Oct 7; 114(39): 12708-12719.

View    Export to BibTeX    Export to EndNote    Upload PDF
* UV-vis spectra of p-benzoquinone anion radical in solution by a TD-DFT/PCM approach (104 views)
Barone V, Improta R, Morelli G, Santoro F
Theor Chem Acc (ISSN: 1432-881x), 2007 Jul; 118(1): 143-148.

View    Export to BibTeX    Export to EndNote    Upload PDF
* Excited state properties of sizable molecules in solution: From structure to reactivity (40 views)
Santoro F, Barone V, Benzi C, Improta R
Theor Chem Acc (ISSN: 1432-881x), 2007 May; 117(5-6): 1073-1084.

View    Export to BibTeX    Export to EndNote    Upload PDF
* Towards the understanding of the excited state dynamics of nucleic acids: Solvent and stacking effect on the photophysical behavior of nucleobases (42 views)
Santoro F, Gustavsson T, Lami S, Barone V, Improta R
Aip Conf Proc (ISSN: 0094-243x), 2007; 963(2): 631-634.

View    Export to BibTeX    Export to EndNote    Upload PDF
* Solvent effect on the singlet excited-state lifetimes of nucleic acid bases: A computational study of 5-fluorouracil and uracil in acetonitrile and water (33 views)
Santoro F, Barone V, Gustavsson T, Improta R
J Am Chem Soc (ISSN: 0002-7863, 0002-2786, 1520-5126), 2006 Dec 20; 128(50): 16312-16322.

View    Export to BibTeX    Export to EndNote    Upload PDF
* Singlet excited-state behavior of uracil and thymine in aqueous solution: A combined experimental and computational study of 11 uracil derivatives (88 views)
Gustavsson T, Banyasz A, Lazzarotto E, Markovitsi D, Scalmani G, Frisch MJ, Barone V, Improta R
J Am Chem Soc (ISSN: 0002-7863, 0002-2786, 1520-5126), 2006 Jan 18; 128(2): 607-619.

View    Export to BibTeX    Export to EndNote    Upload PDF
* Absorption and fluorescence spectra of uracil in the gas phase and in aqueous solution: A TD-DFT quantum mechanical study (111 views)
Improta R, Barone V
J Am Chem Soc (ISSN: 0002-7863, 0002-2786, 1520-5126), 2004 Nov 10; 126(44): 14320-14321.

View    Export to BibTeX    Export to EndNote    Upload PDF


13 Records (12 excluding Abstracts and Conferences).
Total impact factor: 71.481 (68.359 excluding Abstracts and Conferences).
Total 5-year impact factor: 72.666 (69.524 excluding Abstracts and Conferences).



Your bibliography query: (([btitle, keywords, abstract] ABSORPTION AND [btitle, keywords, abstract] SPECTRA AND [btitle, keywords, abstract] COMPUTATION AND [btitle, keywords, abstract] THEORY)) AND NOT [id] = 9296



Last modified by Marco Comerci on Thursday 19 March 2015, 16:43:15
37 views. Last viewed on Thursday 14 September 2017, 12:56:59


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