Computing the Absorption and Emission Spectra of 5‑Methylcytidine in Different Solvents: A Test-Case for Different Solvation Models - Archive ouverte HAL Access content directly
Journal Articles Journal of Chemical Theory and Computation Year : 2016

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

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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.

Dates and versions

cea-01416957 , version 1 (15-12-2016)

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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, 2016, 12, pp.4430−4439. ⟨10.1021/acs.jctc.6b00518⟩. ⟨cea-01416957⟩
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