Volume 1, Issue 3
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

Onkar Prasad, Leena Sinha & Naveen Kumar

J. At. Mol. Sci., 1 (2010), pp. 201-214.

Published online: 2010-01

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  • 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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@Article{JAMS-1-201, author = {Onkar Prasad, Leena Sinha and Naveen Kumar}, 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 = {

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.

}, issn = {2079-7346}, doi = {https://doi.org/10.4208/jams.032510.042010a}, url = {http://global-sci.org/intro/article_detail/jams/8081.html} }
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 AU - Onkar Prasad, Leena Sinha & Naveen Kumar 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.

Onkar Prasad, Leena Sinha and Naveen Kumar. (2010). 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 of Atomic and Molecular Sciences. 1 (3). 201-214. doi:10.4208/jams.032510.042010a
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