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Journal articles
Computing the Absorption and Emission Spectra of 5‑Methylcytidine in Different Solvents: A Test-Case for Different Solvation Models
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.
https://hal-cea.archives-ouvertes.fr/cea-01416957
Contributor : Caroline Lebe <>
Submitted on : Thursday, December 15, 2016 - 10:21:33 AM
Last modification on : Friday, March 5, 2021 - 3:01:38 PM
Contributor : Caroline Lebe <>
Submitted on : Thursday, December 15, 2016 - 10:21:33 AM
Last modification on : Friday, March 5, 2021 - 3:01:38 PM
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