@Article{JAMS-1-201,
author = {},
title = {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},
journal = {Journal of Atomic and Molecular Sciences},
year = {2010},
volume = {1},
number = {3},
pages = {201--214},
abstract = {<p style="text-align: justify;">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 &quot;Tegafur&quot; 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, &nbsp;has been used along with frontier orbital energy 
gap, electric moments, first static hyperpolarizability, &nbsp;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.</p>},
issn = {2079-7346},
doi = {https://doi.org/10.4208/jams.032510.042010a},
url = {http://global-sci.org/intro/article_detail/jams/8081.html}
}