Multiple proton donors on BeH2···2HCl trimolecular dihydrogen-bonded complex: some theoretical insights

Abstract

In this theoretical work, the characterization of multiple proton donors in three isomers of BeH2···2HCl trimolecular dihydrogen-bonded complex was developed through the analysis of structural parameters, electronic criteria, and analysis of vibrational harmonic spectrum, where all these data were obtained from the B3LYP/6-311++G(3d,3p) calculations. As dihydrogen bonds are formed by the interaction between two hydrogen atoms, proton donors and hydride hydrogen, the isomers of BeH2···2HCl trimolecular dihydrogen-bonded complexes are stabilized by two, three, and four centers of proton donors. By analyzing the charge density integrations calculated by the theory of Atoms in Molecules, these multiple centers of proton donors were identified by quantification of the intermolecular electronic density, Laplacian operators, and charge transfers.