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Computing the Absorption and Emission Spectra of 5-Methylcytidine in Different Solvents: A Test-Case for Different Solvation Models (10 views)

Martinez-fernandez L, Pepino AJ, Segarra-marti J, Banyasz A, Garavelli M, Improta R

J Chem Theory Comput (ISSN: 1549-9626electronic, 1549-9618linking), 2016 Sep 13; 12(9): 4430-4439.

Abstract
The optical spectra of 5-methylcytidine in three different solvents (tetrahydrofuran, acetonitrile, and water) is measured, showing that both the absorption and the emission maximum in water are significantly blue-shifted (0.08 eV). The absorption spectra are simulated based on CAM-B3LYP/TD-DFT calculations but including solvent effects with three different approaches: (i) a hybrid implicit/explicit full quantum mechanical approach, (ii) a mixed QM/MM static approach, and (iii) a QM/MM method exploiting the structures issuing from molecular dynamics classical simulations. Ab-initio Molecular dynamics simulations based on CAM-B3LYP functionals have also been performed. The adopted approaches all reproduce the main features of the experimental spectra, giving insights on the chemical-physical effects responsible for the solvent shifts in the spectra of 5-methylcytidine and providing the basis for discussing advantages and limitations of the adopted solvation models.

Affiliations ▼
*** IBB - CNR Affiliation

Istituto di Biostrutture e Bioimmagini, CNR, Via Mezzocannone 16, I-80134 Napoli, Italy., Dipartimento di Chimica "G. Ciamician", Universita di Bologna , Bologna, Italy., Ecole Normale Superieure de Lyon, CNRS, UMR 5182, Universite de Lyon , 46 Allee d'Italie, F-69364 Lyon Cedex 07, France., LIDYL, CEA, CNRS, Universite Paris-Saclay , F-91191 Gif-sur-Yvette, France.,

Details ▼
Impact factor: 5.31, 5-year impact factor: 6.205

Paper type: Journal Article,

Keywords: Not available.

Url: Not available.

References ▼
Not available.

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* 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.

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2 Records (1 excluding Abstracts and Conferences).
Total impact factor: 5.897 (2.775 excluding Abstracts and Conferences).
Total 5-year impact factor: 5.936 (2.794 excluding Abstracts and Conferences).



Your bibliography query: (([btitle, keywords, abstract] COMPUTING AND [btitle, keywords, abstract] ABSORPTION AND [btitle, keywords, abstract] EMISSION AND [btitle, keywords, abstract] SPECTRA)) AND NOT [id] = 53471



Last modified by Gennaro Angrisano on Tuesday 16 May 2017, 16:28:45
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