title: Analysis of vibrational spectra of 5-fluoro, 5-chloro and 5-bromo-cytosines based on density functional theory calculations.
abstract: The geometry, frequency and intensity of the vibrational bands 5-fluoro, 5-chloro and 5-bromo-cytosines (5-FC, 5-ClC and 5-BrC) were obtained by the density functional theory (DFT) calculations with Becke3-Lee-Yang-Parr (B3LYP) functional and 6-31G* basis set. The effects of fluorine, chlorine and bromine substituents on the vibrational frequencies of cytosines have been investigated. The assignments have been proposed with the aid of the results of normal coordinate analysis. The observed and the calculated spectra are found to be in good agreement.
authors.affiliation: Department of Physics, Nehru Memorial College, Puthanampatti, Triuchirapalli 621007, India. vkrishna_kumar@yahoo.com
authors.forename: V
authors.initials: V
authors.lastname: Krishnakumar
authors.forename: V
authors.initials: V
authors.lastname: Balachandran
mesh_terms: D003596:Cytosine / Q000031:analogs & derivatives* / Q000737:chemistry*; D005437:Flucytosine / Q000737:chemistry*; D008958:Models, Molecular; D017550:Spectroscopy, Fourier Transform Infrared; D013059:Spectrum Analysis, Raman
chemical_list: C103182:5-bromocytosine; D003596:Cytosine; D005437:Flucytosine; C401182:5-chlorocytosine