V. Krishnakumar, V. Balachandran
Mar 1, 2005
Citations
2
Influential Citations
41
Citations
Journal
Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy
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.