Computation of Electronic Proprieties of the DNA and RNA Bases
International Journal of Computational and Theoretical Chemistry
Volume 2, Issue 4, July 2014, Pages: 26-40
Received: Oct. 1, 2014; Accepted: Oct. 13, 2014; Published: Oct. 20, 2014
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Author
Mariana Virginia Popa, Electronic and Telecomunication, Autonomous University of the Hidalgo State, Mexico
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Abstract
In this paper the authors report the optimizations of the DNA and RNA bases (adenine, cytosine, thymine, guanine and uracil) for to determine the electronic proprieties and are employed the LSDA/6-31++G, PBE/6-31++G, PBE/LANL2DZ and PBE/SDD levels of theory both in gas phase and in the presence of the solvent water with the actual implementation of the polarized continuum model of Tomasi (PCM). And to provide the IPV, EAV, hardness, dipole moment and electronegativity (χ). The vibrational frequencies are description to purine and pyrimidine bases.
Keywords
Purine and Pyrimidine, Electronic Proprieties, DFT for DNA and RNA
To cite this article
Mariana Virginia Popa, Computation of Electronic Proprieties of the DNA and RNA Bases, International Journal of Computational and Theoretical Chemistry. Vol. 2, No. 4, 2014, pp. 26-40. doi: 10.11648/j.ijctc.20140204.11
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