TY - JOUR T1 - Theoretical Raman and IR Spectra of Tegafur and Comparison of Molecular Electrostatic Potential Surfaces, Polarizability and Hyperpolarizability of Tegafur with 5-Fluoro-Uracil by Density Functional Theory JO - Journal of Atomic and Molecular Sciences VL - 3 SP - 201 EP - 214 PY - 2010 DA - 2010/01 SN - 1 DO - http://doi.org/10.4208/jams.032510.042010a UR - https://global-sci.org/intro/article_detail/jams/8081.html KW - prodrug, polarizability, hyperpolarizability, frontier orbital energy gap, molecular electrostatic potential surface. AB -

5-fluoro-1-(tetrahydrofuran-2-yl)pyrimidine-2,4(1H,3H)-dione also known as tegafur, is an important component of Tegafur-uracil (UFUR), a chemotherapy drug used in the treatment of cancer. The equilibrium geometries of "Tegafur" and 5-fluoro-uracil (5-FU) have been determined and analyzed at DFT level employing the basis set 6-311+G(d, p). The molecular electrostatic potential surface which displays the activity centres of a molecule,  has been used along with frontier orbital energy gap, electric moments, first static hyperpolarizability,  to interpret the better selectivity of prodrug tegafur over the drug 5-FU. The harmonic frequencies of prodrug tegafur have also been calculated to understand its complete vibrational dynamics. In general, a good agreement between experimental and calculated normal modes of vibrations has been observed.