A theoretical study of three and four proton donors on linear HX···BeH2···HX and bifurcate BeH2···2HX trimolecular dihydrogen-bonded complexes with X = CN and NC

摘要: The interaction phenomenon H−δ···H+δ between two hydrogen atoms binding each other is well-known in dihydrogen-bonded complexes. Either by experimental or theoretical viewpoint, dihydrogen bonds are often known as directional bifurcate interactions. Regarding the beryllium hydride BeH2, its capacity to form bimolecular complexes with proton donors has been demonstrated, but some cases, trimolecular also characterized a minimum of potential energy surface. As such, this work presented study about formation three centers. By taking into account BeH2 acceptor, classical were chosen, HCN and HNC. great goal analysis types: BeH2···2HX linear HX···BeH2···HX. In these systems, it discussed one H−δ (H–Be–H−δ) interact simultaneously donors, well when hydrides (−δH–Be–H−δ) bonds. context, vibrational harmonic spectrum at B3LYP/6-311 ++G(3d,3p) level theory interpretation topological parameters derived from Quantum Theory Atoms Molecules (QTAIM) aided us determine which most stable complex, either linear. Moreover, quantification charge transfer measured QTAIM formalism ChelpG calculations used purpose justify infrared effects, such red-shift blue-shift stretch modes on (HCN HNC) acceptors (BeH2) protons.