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

L. Martínez-Fernández 1 A. J. Pepino 2 J. Segarra-Martí 3 A. Banyasz 4, 5 M. Garavelli 3 R. Improta 1
1 CNR – Istituto di Biostrutture e Bioimmagini
2 Dipartimento di Chimica, "G.Ciamician" Università di Bologna
3 LC - Laboratoire de Chimie - UMR5182
4 DICO - Biomolécules Excitées
IRAMIS - Institut Rayonnement Matière de Saclay, LIDyl - Laboratoire Interactions, Dynamique et Lasers (ex SPAM)
5 LIDyl - Laboratoire Interactions, Dynamique et Lasers (ex SPAM)
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.
Type de document :
Article dans une revue
Journal of Chemical Theory and Computation, American Chemical Society, 2016, 12, pp.4430−4439. 〈10.1021/acs.jctc.6b00518〉
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https://hal-cea.archives-ouvertes.fr/cea-01416957
Contributeur : Caroline Lebe <>
Soumis le : jeudi 15 décembre 2016 - 10:21:33
Dernière modification le : jeudi 8 février 2018 - 11:08:04

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CEA | DSM-IRAMIS | ENS-LYON | CEA-UPSAY | IRAMIS-LIDYL | INC-CNRS | UNIV-PARIS-SACLAY | HAL-CHIMIE-ENSLYON | UNIV-LYON1 | CEA-DRF

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L. Martínez-Fernández, A. J. Pepino, J. Segarra-Martí, A. Banyasz, M. Garavelli, et al.. Computing the Absorption and Emission Spectra of 5‑Methylcytidine in Different Solvents: A Test-Case for Different Solvation Models. Journal of Chemical Theory and Computation, American Chemical Society, 2016, 12, pp.4430−4439. 〈10.1021/acs.jctc.6b00518〉. 〈cea-01416957〉

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