5-Fluorourasil molekülünün su komplekslerinin titreşim frekanslarının AB-Inito DFT yöntemi ile hesaplanması

Abstract

5-Fluorourasil (C4H3FN2O2) (5-Fluoro-1H,3H-pyrimidine-2,4-dione), is one of the oldest chemotherapy drugs, was first synthesized in 1957 and it is being used since then for the treatment of solid tumors. Also, uracil and derivatives play important role in basic biological processes. In this study the molecular structure of the anticancer drug, 5-fluorouracil molecule, was optimized by using Density Functional theory, B3LYP functional and 6-311++G(d,p) basis set and the most stable geometry was determined . Afterwards, the possible water clusters of the molecule were formed and their energetically preferred conformations were investigated. The optimized structural parameters of the most stable monomer and two low energy water clusters were used in the vibrational wavenumber calculations. The vibrational wavenumbers and modes were calculated and compared with experimental IR spectra of solid 5-fluorouracil. The aim of this study is to investigate the interaction of 5-fluorouracil with water molecules in order to elucidate behaviors of the biological active molecule in physiological medium.