Computational Study of the Stability of the Hydrogen Bonds With 22 Hetearomatics Molecules so-called “Molecules of the Future” Using Ab-initio: B3LYP (6-31G(d)) Method

Hydrogen bonds between DNA and RNA bases have been widely studied. However, few studies with these bases have been made with other chemical species. With the finality of improving our results already shown in another research, we have made computational studies using GAUSS program version 94W of the 22 bases so-called “Molecules of the future” with the bases of DNA and RNA using the method Becke-Style 3-Parameter Density Functional Theory (B3LYP) with the Basis set: 6-31G(d). This method has been selected as a consequence of the short time for computation. We have calculated enthalpies, free energies and entropies from all species studied. Some interest results will be shown in the following order: ΔH, ΔG and ΔS.  Uracyl•Mol 18: -569653.9252 kcal/mol, -569692.328 kcall/mol and 128.742 cal/molK. Timine•Mol 5: -592908.8440 kcal/mol, -592949.8203 kcal/mol and 137.325 cal/molK. Citosyne•Mol5: -555773.6771 kcal/mol, -555811.6414 kcal/mol and 127.420 cal/molK. Uracyl•Mol9: -555804.9271 kcal/mol, -555842.6404 kcal/mol and 126.540 cal/molK.