Estudio teórico de sistemas sucesivos formados por análogos del par de HCN/HNC con posibles interacciones tipo puente de hidrógeno

Abstract

In the present work, hydrogen-bonded interactions have been characterized in dimers and monomers of molecules with structural similarity to the hydrogen cyanide (HCN) and hydrogen isocyanide. Both eith structure type HER and HRE respectively, where E refers to nitrogen and phosphorus, while R = C, Si, Ge, Sn and Pb. Results obtained by wave function methods (MP2 and CCSD (T)) indicate the presence of hydrogen bonds in successive systems of the dimers belonging to HCN, HNC, HSnN, HPC, HSnP and HPbP. In addition, it was found a great utility of the use of maxima and minima of the electrostatic potential, as well as the topology of the electronic localization function, in the directionality of the interaction. Additionally, in the systems with R = Ge, Sn and Pb, an insufficient description of the interaction energy obtained by an infinite base extrapolation was observed using the family of Dunning correlation-based sets of functions that consider diffuse functions ( Aug-cc-pVnZ, where n = D, T and Q ζ), while the respective interaction energies obtained by considering the basis set superposition error by the counterpoise method are shown to be consistent with the increase of the base.