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Absorption and emission spectral shapes of a prototype dye in water by combining classical/dynamical and quantum/static approaches (74 visite)

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.

Tipo di articolo: Journal Article,

Impact factor: 2.883

Impact factor a 5 anni: 2.709


Parole chiave: Cluster Computing, Computation Theory, Molecular Dynamics, Molecular Spectroscopy, Polymer Films, Quantum Theory, Solvents, Water Absorption, Absorption And Emissions, Electronic Transition, Franck-Condon Principle, Inhomogeneous Broadening, Polarizable Continuums, Solvent Reorganization Energy, Vibrational Density Of State, Vibronic Progressions, Density Functional Theory,

Url: http://www.scopus.com/inward/record.url?eid=2-s2.0-84929351085&partnerID=40&md5=51bfbbe6e8b516f252a89a77393a9e9c

We study the absorption and emission electronic spectra in an aqueous solution of N-methyl-6-oxyquinolinium betaine (MQ), an interesting dye characterized by a large change of polarity and H-bond ability between the ground (S0) and the excited (S1) states. To that end we compare alternative approaches based either on explicit solvent models and density functional theory (DFT)/molecular-mechanics (MM) calculations or on DFT calculations on clusters models embedded in a polarizable continuum (PCM). In the first approach (ClMD), the spectrum is computed according to the classical Franck-Condon principle, from the dispersion of the time-dependent (TD)-DFT vertical transitions at selected snapshots of molecular dynamics (MD) on the initial state. In the cluster model (Qst) the spectrum is simulated by computing the quantum vibronic structure, estimating the inhomogeneous broadening from state-specific TD-DFT/PCM solvent reorganization energies. While both approaches provide absorption and emission spectral shapes in nice agreement with experiment, the Stokes shift is perfectly reproduced by Qst calculations if S0 and S1 clusters are selected on the grounds of the MD trajectory. Furthermore, Qst spectra better fit the experimental line shape, mostly in absorption. Comparison of the predictions of the two approaches is very instructive: the positions of Qst and ClMD spectra are shifted due to the different solvent models and the ClMD spectra are narrower than the Qst ones, because MD underestimates the width of the vibrational density of states of the high-frequency modes coupled to the electronic transition. On the other hand, both Qst and ClMD approaches highlight that the solvent has multiple and potentially opposite effects on the spectral width, so that the broadening due to solute-solvent vibrations and electrostatic interaction with bulk solvent is (partially) counterbalanced by a narrowing of the contribution due to the solute vibrational modes. Qst analysis evidences a pure quantum broadening effect of the spectra in water due to vibronic progressions along the solute/solvent H-bonds. © 2015 American Chemical Society.
*** IBB - CNR ***

Dipartimento di Scienze Chimiche, Università di Napoli Federico II, Complesso Universitario di M.S. Angelo, via Cintia, Napoli, Italy

CNR-Consiglio Nazionale Delle Ricerche, Istituto di Chimica Dei Composti Organometallici (ICCOM-CNR), UOS di Pisa, Area della Ricerca, via G. Moruzzi 1, Pisa, Italy

Physical Chemistry, Faculty of Science, University of Málaga, Málaga, Spain

Italian Institute of Technology, IITCRIB Center for Advanced Biomaterials for Healthcare, Largo Barsanti e Matteucci, Napoli, Italy
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Chembiochem (ISSN: 1439-4227, 1439-7633, 1439-7633electronic), 2006 Feb; 7(2): 377-387.
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* The importance of dynamic effects on the enzyme activity: X-ray structure and molecular dynamics of onconase mutants (76 visite)
Merlino A, Mazzarella L, Carannante A, Di Fiore A, Di Donato A, Notomista E, Sica F
J Biol Chem Journal Of Biological Chemistry (ISSN: 0021-9258, 1083-351x), 2005 May 6; 280(18): 17953-17960.
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* Insight into ribonuclease A domain swapping by molecular dynamics unfolding simulations (63 visite)
Esposito L, Daggett V
Biochemistry (ISSN: 0006-2960, 1520-4995, 1520-4995electronic), 2005 Mar 8; 44(9): 3358-3368.
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* Open interface and large quaternary structure movements in 3D domain swapped proteins: Insights from molecular dynamics simulations of the C-terminal swapped dimer of ribonuclease (93 visite)
Merlino A, Ceruso MA, Vitagliano L, Mazzarella L
Biophysical Journal (ISSN: 0006-3495, 1542-0086), 2005 Mar; 88(3): 2003-2012.
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* Checking the pH-induced conformational transition of prion protein by molecular dynamics simulations: Effect of protonation of histidine residues (79 visite)
Langella E, Improta R, Barone V
Biophysical Journal (ISSN: 0006-3495, 1542-0086), 2004 Dec; 87(6): 3623-3632.
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* A molecular dynamics study on the conformational stability of PrP 180-193 helix II prion fragment (67 visite)
Pappalardo M, Milardi D, La Rosa C, Zannoni C, Rizzarelli E, Grasso D
Chemical Physics Letters (ISSN: 0009-2614), 2004 Jun 1; 390(4-6): 511-516.
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* Free energy perturbation and molecular dynamics calculations of copper binding to azurin (71 visite)
Pappalardo M, Milardi D, Grasso DM, La Rosa C
J Comput Chem (ISSN: 0192-8651, 1096-987xelectronic), 2003 Apr 30; 24(6): 779-785.
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* Global and local motions in ribonuclease A: A molecular dynamics study (69 visite)
Merlino A, Vitagliano L, Ceruso M, Di Nola A, Mazzarella L
Biopolymers (ISSN: 0006-3525, 0006-6352, 0006-3525print), 2002 Nov 15; 65(4): 274-283.
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Molecular dynamics simulation in vacuo and in solution of [Aib5, 6-D- Ala8] Cyclolinopeptide A: A conformational and comparative study (56 visite)
Saviano M, Rossi F, Pavone V, Di Blasio B, Pedone C
J Biomol Struct Dyn (ISSN: 0739-1102, 1538-0254electronic, 0739-1102linking), 1992 Jun; 9(6): 1045-1060.
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37 Records (37 escludendo Abstract e Conferenze).
Impact factor totale: 132.536 (132.536 escludendo Abstract e Conferenze).
Impact factor a 5 anni totale: 132.571 (132.571 escludendo Abstract e Conferenze).

Interrogazione bibliografica effettuata: (([btitle] "Cluster Computing" OR [btitle] "Computation Theory" OR [btitle] "Molecular Dynamics" OR [btitle] "Molecular Spectroscopy" OR [btitle] "Polymer Films") AND NOT [id] = 52773)







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