Um estudo DFT das propriedades intermoleculares dos complexos LiH···HX (X=F, Cl, CN, NC e CCH)

  • Danielle S. Schivo
  • Leila C. Carvalho
  • Boaz G. Oliveira


Historically, the chemistry profile of the hydrogen bond is widely known by the electronegative atoms as F, O and N. However new theoretical studies revealed the interaction of complexes formed by alkali hydrides and halo acids. Thus, this work aimed to analyze the properties, parameters of geometry and the interaction energies of the complexes LiH···HX (with X F and Cl) through the ab initio computational calculations.