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Absorption and emission spectral shapes of a prototype dye in water by combining classical/dynamical and quantum/static approaches (60 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.

Abstract
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.

Affiliations ▼
*** IBB - CNR Affiliation

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

Details ▼
Impact factor: 2.883, 5-year impact factor: 2.709

Paper type: Journal Article,

Keywords: 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

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* Mapping The Relative Contribution Of Gray Matter Activity Versus Volume In Brain Pet. A New Approach (106 views) (PDF 83 views)
Berkouk K, Quarantelli M, Prinster A, Landeau B, Alfano B, Baron JC
J Neuroimaging (ISSN: 1051-2284), 2006 Jul; 16(3): 224-235.

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* A Study On Two Different Cad Systems For Mmammography As An Aid To Radiological Diagnosis In The Search Of Microcalcification Clusters (60 views)
Lauria A, Palmiero R, Forni G, Fantacci ME, Imbriaco M, Sodano A, Indovina PL
Eur J Radiol (ISSN: 0720-048x), 2005; 55(2): 264-269.

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* Structural features of the inactive and active states of the melanin-concentrating hormone receptors: Insights from molecular simulations (105 views)
Vitale RM, Pedone C, De Benedetti PG, Fanelli F
Proteins (ISSN: 0887-3585, 1097-0134, 1097-0134electronic), 2004 Sep 15; 56(3): 430-448.

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* Giant cell tumor and Paget's disease of bone in one family: geographic clustering (43 views)
Rendina D, Mossetti G, Soscia E, Sirignano C, Insabato L, Viceconti R, Ignarra R, Salvatore M, Nunziata V
Clinical Orthopaedics And Related Research (ISSN: 0009-921x), 2004 Apr; (421): 218-224.

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* A synthetic peptide reproducing the mitochondrial targeting motif of AKAP121: A conformational study (68 views)
De Capua A, Del Gatto A, Zaccaro L, Saviano G, Carlucci A, Livigni A, Gedressi C, Tancredi T, Pedone C, Saviano M
Biopolymers (ISSN: 0006-3525, 0006-6352, 0006-3525print), 2004; 76(6): 459-466.

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* Template-imprinted chiral porphyrin aggregates [2] (43 views)
Lauceri R, Raudino A, Scolaro LM, Micali N, Purrello R
N/D, 2002 Feb 13; 120(47): 12353-12354.

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The ultrahigh resolution crystal structure of ribonuclease A containing an isoaspartyl residue: Hydration and sterochemical analysis (95 views)
Esposito L, Vitagliano L, Sica F, Sorrentino G, Zagari A, Mazzarella L
J Mol Biol Journal Of Molecular Biology (ISSN: 0022-2836, 1089-8638, 1089-8638electronic), 2000 Mar 31; 297(3): 713-732.

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Synthetic Models For Biological Trinuclear Copper Clusters. Trinuclear And Dinuclear Complexes Derived From An Octadentate Tetraamin-Tetrabenzimidazole Ligand (45 views)
Casella L, Monzani E, Gullotti M, Zoppellaro G, Pagliarin R, Bonomo RP, Tabbì G, Nardin G, Randaccio L
Inorg Chim Acta, 1998; 282: 180-192.

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Probing The Activity Of Diguanylate Cyclases And C-Di-Gmp Phosphodiesterases In Real-Time By Cd Spectroscopy (44 views)
Stelitano V, Brandt A, Fernicola S, Franceschini S, Giardina G, Pica A, Rinaldo S, Sica F, Cutruzzola F
Nucleic Acids Res (ISSN: 0305-1048, 0305-5104, 1362-4962), N/D; 41(7): N/D-N/D.

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38 Records (34 excluding Abstracts and Conferences).
Total impact factor: 132.352 (118.072 excluding Abstracts and Conferences).
Total 5-year impact factor: 128.664 (110.857 excluding Abstracts and Conferences).



Your bibliography query: (([btitle, keywords, abstract] CLUSTER)) AND NOT [id] = 52773



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