Computational analysis of the vibrational spectra and structure of aqueous cytosine-Reference-Cited by-同舟云学术

Computational analysis of the vibrational spectra and structure of aqueous cytosine

Published:2023 Issue:35 Volume:25 Page:24121-24128
ISSN:1463-9076
Container-title:Physical Chemistry Chemical Physics
language:en
Short-container-title:Phys. Chem. Chem. Phys.

Author:

Katsyuba Sergey A.¹^ORCID,Burganov Timur I.¹^ORCID

Affiliation:

1. Arbuzov Institute of Organic and Physical Chemistry, FRC Kazan Scientific Centre of RAS, Arbuzov st. 8, 420088 Kazan, Russia

Abstract

The inclusion of 30 explicit water molecules in the quantum chemical model of aqueous cytosine is sufficient to reproduce relative intensities and positions of the IR and Raman bands in the spectra of cytosine and cytosine-d3.

Funder

Russian Science Foundation

Publisher

Royal Society of Chemistry (RSC)

Subject

Physical and Theoretical Chemistry,General Physics and Astronomy

Link

http://pubs.rsc.org/en/content/articlepdf/2023/CP/D3CP03059H

Reference34 articles.

1. Matrix isolation infrared studies of nucleic acid constituents. 5. Experimental matrix-isolation and theoretical ab initio SCF molecular orbital studies of the infrared spectra of cytosine monomers

2. Neutron Inelastic Scattering, Optical Spectroscopies and Scaled Quantum Mechanical Force Fields for Analyzing the Vibrational Dynamics of Pyrimidine Nucleic Acid Bases: 3. Cytosine

3. Vibrational analysis beyond the harmonicity from Ab initio molecular dynamics: Case of cytosine in its anhydrous and aqueous forms

4. Density functional theory (DFT) prediction of structural and spectroscopic parameters of cytosine using harmonic and anharmonic approximations

5. Is There a Simple Way to Reliable Simulations of Infrared Spectra of Organic Compounds?

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