La cuantificación de los sitios activos en las bases de DNA y RNA utilizando las funciones Fukui condensadas

Abstract

In this paper the dipolar moment, the Fukui functions by considering the Mulliken charges and the energies of HOMO (Highest Occupied Molecular Orbital) and LUMO (Lowest Unoccupied Molecular Orbital) are computed in order to determine the most active centers of DNA and RNA (adenine, guanine, cytosine, timine and uracile), being them in gas phase and the solvent. The DNA and RNA molecules are optimized by using the theory levels AM1 in gas phase, HF/6-31G, LSDA/6-31++G, B3LYP/LANL2DZ, PBE/6-31++G and, for uracil MP2/6-31++G has also been used, in gas phase and the solvent phase ($\epsilon$=78.39) with the Tomasi model of continued polarizable. The \textit {larger} dipole moment induced on the molecule is due to the presence of the solvent and become even large when the electronic correlation is introduced with the PBE (Perdew-Burke-Ernzernhof) and the local functional LSDA (Local Spin Density Approximation). The first four active sites found indiscriminately of the theory level employed coincide with the experimental data already reported in the literature. The HOMO-LUMO (gap) is small when the DFT (Density Function Theory) is used along with LSDA/6-31++G, comparing this value with the rest levels of theory. If the energies of the frontier orbital are known, then such energy levels can be compared to those of the reactants, making it possible to determine whether a bound exists or not, and if so what type of bound it is.