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

L. Martínez-Fernández; A. J. Pepino; J. Segarra-Martí; A. Banyasz; M. Garavelli; R. Improta

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.

Document type :

Journal articles

Domain :

Chemical Sciences / Theoretical and/or physical chemistry

Complete list of metadatas

https://hal-cea.archives-ouvertes.fr/cea-01416957
Contributor : Caroline Lebe <>
Submitted on : Thursday, December 15, 2016 - 10:21:33 AM
Last modification on : Thursday, February 7, 2019 - 4:33:28 PM

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

Links full text

Identifiers

Collections

Citation

Export

Metrics

87

Contact

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

Links full text

Identifiers

Collections

Citation

Export

Share

Metrics

87

Contact