Computing the absorption and emission spectra of 5-methylcytidine in different solvents: a test-case for different solvation models
File(s)
Accepted version
Author(s)
Type
Journal Article
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.
Date Issued
2016-08-16
Date Acceptance
2016-05-20
Citation
Journal of Chemical Theory and Computation, 2016, 12 (9), pp.4430-4439
ISSN
1549-9618
Publisher
American Chemical Society
Start Page
4430
End Page
4439
Journal / Book Title
Journal of Chemical Theory and Computation
Volume
12
Issue
9
Copyright Statement
© 2016 American Chemical Society. This document is the Accepted Manuscript version of a Published Work that appeared in final form in the Journal of Chemical Theory and Computation, after peer review and technical editing by the publisher. To access the final edited and published work see https://dx.doi.org/10.1021/acs.jctc.6b00518
Identifier
http://gateway.webofknowledge.com/gateway/Gateway.cgi?GWVersion=2&SrcApp=PARTNER_APP&SrcAuth=LinksAMR&KeyUT=WOS:000383315700024&DestLinkType=FullRecord&DestApp=ALL_WOS&UsrCustomerID=1ba7043ffcc86c417c072aa74d649202
Subjects
Science & Technology
Physical Sciences
Chemistry, Physical
Physics, Atomic, Molecular & Chemical
Chemistry
Physics
EXCITED-STATE DYNAMICS
RESONANCE RAMAN-SPECTROSCOPY
NUCLEIC-ACID BASES
AB-INITIO
AQUEOUS-SOLUTION
PI-ASTERISK
GAS-PHASE
TRANSIENT ABSORPTION
CYTOSINE DERIVATIVES
STRUCTURAL DYNAMICS
Publication Status
Published