Computation of Electronic Proprieties of the DNA and RNA Bases
Issue:
Volume 2, Issue 4, July 2014
Pages:
26-40
Received:
1 October 2014
Accepted:
13 October 2014
Published:
20 October 2014
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.
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...
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