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Electronic spectroscopy of a solvatochromic dye in water: comparison of static cluster/implicit and dynamical/explicit solvent models on structures and energies (13 views)

Cerezo J, Petrone A, Avila Ferrer FJ, Donati G, Santoro F, Improta R, Rega N

Theoretical Chemistry Accounts, 2016 Dec; N/D: N/D-N/D.

Abstract
In this study, we analyze the photophysics of the N-methyl-6-oxyquinolinium
betaine (MQ) solvatochromic dye in aqueous solution, focussing on the
important structural rearrangement of its first solvation shell
following the electronic excitation, which is characterized by a strong
charge transfer. To this aim, we compare the results provided by ground-
and excited-state ab-initio molecular dynamics with that of full QM
calculations on clusters including a small number of solvent molecules
(from 1 to 4), taking into account bulk solvent effects by the
Polarizable Continuum Model. The two methods agree in predicting that
while in the ground electronic state between three and four water
molecules are strongly coordinated to the oxygen atom of MQ, in the
excited state two water molecules are present in the first solvation
layer of the MQ oxygen. Vertical excitation and emission energies
computed on the structures provided by the two approaches allow for
estimates of the Stokes shift consistent with the experimental results.
On the ground of the present results, some general considerations on the
advantages and limitations of the dynamical and static approaches in
describing a photoactivated process in solution are proposed.

Affiliations ▼
*** IBB - CNR Affiliation

Details ▼
Impact factor: 1.806, 5-year impact factor: 0

Paper type: Not available.

Keywords: Not available.

Url: Not available.

References ▼
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* Photophysics of Deoxycytidine and 5-Methyldeoxycytidine in Solution: A Comprehensive Picture by Quantum Mechanical Calculations and Femtosecond Fluorescence Spectroscopy (10 views)
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* Effect of C5-Methylation of Cytosine on the UV-Induced Reactivity of Duplex DNA: Conformational and Electronic Factors (29 views)
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* High-Energy Long-Lived Mixed Frenkel-Charge-Transfer Excitons: From Double Stranded (AT)n to Natural DNA (57 views)
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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
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* Stabilization of mixed frenkel-charge transfer excitons extended across both strands of guanine-cytosine DNA duplexes (65 views)
Huix-Rotllant M, Brazard J, Improta R, Burghardt I, Markovitsi D
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* Efficient UV-induced charge separation and recombination in an 8-oxoguanine-containing dinucleotide (67 views)
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* Effect of C5-methylation of cytosine on the photoreactivity of DNA: A joint experimental and computational study of TCG trinucleotides (64 views)
Esposito L, Banyasz A, Douki T, Perron M, Markovitsi D, Improta R
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* Relative stability of the La and Lb excited states in adenine and guanine: Direct evidence from TD-DFT calculations of MCD spectra (62 views)
Santoro F, Improta R, Fahleson T, Kauczor J, Norman P, Coriani S
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Mode-specific vibrational relaxation of photoexcited guanosine 5'-monophosphate and its acid form: a femtosecond broadband mid-IR transient absorption and theoretical study (11 views)
Zhang Y, Improta R, Kohler B
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* UV-light-induced hydrogen transfer in guanosine-guanosine aggregates (66 views)
Hunger K, Buschhaus L, Biemann L, Braun M, Kovalenko S, Improta R, Kleinermanns K
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* Multi-pathway excited state relaxation of adenine oligomers in aqueous solution: A joint theoretical and experimental study (48 views)
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Grasso G, Spoto G
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* Electronic excited states responsible for dimer formation upon UV absorption directly by thymine strands: Joint experimental and theoretical study (58 views)
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* Cation effect on the electronic excited states of guanine nanostructures studied by time-resolved fluorescence spectroscopy (53 views)
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* The effect of methylation on the excited state dynamics of aminouracils (42 views)
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J Photochem Photobiol A Chem (ISSN: 1010-6030), 2012 Apr 15; 234: 37-43.

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* Computing the inhomogeneous broadening of electronic transitions in solution: A first-principle quantum mechanical approach (44 views)
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* Effective method to compute vibrationally resolved optical spectra of large molecules at finite temperature in the gas phase and in solution (41 views)
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J Chem Physj Chem Phys (ISSN: 0021-9606), 2007 May 14; 126(18): 184102-184102.

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* Absorption and fluorescence spectra of uracil in the gas phase and in aqueous solution: A TD-DFT quantum mechanical study (115 views)
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* Seeking for binding determinants of the prion protein to human plasminogen (32 views)
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New platinum(II) complexes of β-cyclodextrin diamine derivatives and their antitumor activity (49 views)
Cucinotta V, Mangano A, Nobile G, Santoro AM, Vecchio G
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26 Records (25 excluding Abstracts and Conferences).
Total impact factor: 148.493 (145.449 excluding Abstracts and Conferences).
Total 5-year impact factor: 186.098 (183.055 excluding Abstracts and Conferences).



Your bibliography query: (([btitle, keywords, abstract] ELECTRONIC AND [btitle, keywords, abstract] SPECTROSCOPY)) AND NOT [id] = 53477



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