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Theoretical simulation of surface‐enhanced resonance Raman spectroscopy of cytosine and its tautomers
Author(s) -
Sharafdini Raziyeh,
Mohammadpour Mozhdeh,
Ramazani Shapour,
Jamshidi Zahra
Publication year - 2020
Publication title -
journal of raman spectroscopy
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.748
H-Index - 110
eISSN - 1097-4555
pISSN - 0377-0486
DOI - 10.1002/jrs.5748
Subject(s) - tautomer , excited state , chemistry , raman spectroscopy , cytosine , resonance raman spectroscopy , spectroscopy , resonance (particle physics) , spectral line , potential energy surface , chemical physics , computational chemistry , atomic physics , molecule , dna , stereochemistry , physics , quantum mechanics , organic chemistry , biochemistry
The primary challenge of spectroscopic techniques in selective detection and characterization of tautomeric structures of DNA and RNA bases, and moreover, the accurate interpretation and explanation of the experimental results are the main motives of theoretical studies. Surface‐enhanced Raman spectroscopy (SERS) can be a powerful approach to distinguish cytosine in the presence of its tautomers. For this respect, herein, the theoretical simulation of the SERS spectra of cytosine and its three most stable tautomers adsorbed on silver clusters is carried out. The calculations of SERS spectra is based on the excited‐state energy gradient approximation as a well‐established approach that gives us the knowledge about the properties of excited states and their effect on the pattern of spectra. The good consistency of this theoretical simulation in solution and also the gas phase with the experimental results is achieved and represents the capacity of the current theoretical investigations to interpret and supplement the experimental findings.