Fourier transform Raman spectrum and ab initio and density functional computations of the vibrational spectrum, molecular geometry, atomic charges and some molecular properties of the anticarcinogenic drug 5‐fluorouracil

Abstract

FT Raman study of 5-fluorouracil, an anticarcinogenic drug, was carried out. Ab initio and density functional computations of the vibrational spectrum, the molecular geometry, the atomic charges, the total energy, the zero point energy, the rotational constants, the room temperature entropy, (translational, rotational and vibrational) and dipole moment were carried out. The observed Raman wavenumbers were analysed in light of the computed vibrational spectrum. Thermodynamic functions, namely, the enthalpy, the entropy, the heat capacity and the free energy were also computed in the temperature range 200–1000 K using the rigid-rotor harmonic oscillator approximation. For this purpose the fundamental wavenumbers were taken from the present FT-Raman spectrum and the structural parameters were taken from the present theoretically computed geometry. Copyright © 2000 John Wiley & Sons, Ltd.