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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

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
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Year:    2010

Journal of Atomic and Molecular Sciences, Vol. 1 (2010), Iss. 3 : pp. 201–214

Abstract

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.

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Journal Article Details

Publisher Name:    Global Science Press

Language:    English

DOI:    https://doi.org/10.4208/jams.032510.042010a

Journal of Atomic and Molecular Sciences, Vol. 1 (2010), Iss. 3 : pp. 201–214

Published online:    2010-01

AMS Subject Headings:    Global Science Press

Copyright:    COPYRIGHT: © Global Science Press

Pages:    14

Keywords:    prodrug polarizability hyperpolarizability frontier orbital energy gap molecular electrostatic potential surface.

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