The (H-δ···H+δ) charge transfer and the evaluation of the harmonic molecular properties of dihydrogen-bonded complexes formed by BeH2···HX with X = F, Cl, CN, and CCH

• Published in: Structural chemistry 2008-04, Vol.19 (2), p.185-189
• Main Authors: Oliveira, Boaz G., Araújo, Regiane C. M. U., Ramos, Mozart N.
• Format: Article
• Language: English
• Subjects: Chemistry; Chemistry and Materials Science; Computer Applications in Chemistry; Original Paper; Physical Chemistry; Theoretical and Computational Chemistry
• ISSN: 1040-0400; 1572-9001
• DOI: 10.1007/s11224-007-9269-4

We present a theoretical investigation about structural parameters, electronic properties, and vibrational modes of dihydrogen-bonded (DHB) complexes formed by BeH 2 ···HX with X = F, Cl, CN, and CCH. From B3LYP/6–311++G(3d,3p) calculations, it was verified that some important molecular changes in the free monomers upon the formation of the complexes, in which we can mention the elongation in both BeH 2 and HX molecules, description of the bathochromic effect assigned at the monoprotic acids, as well as tendency in the dihydrogen bond strength. Thus, a suitable explanation about these phenomena was performed through the calculations of the Bader’s atoms in molecules (AIM) theory, which described the charge transfer between the HOMO orbital of the beryllium hydride and the LUMO orbital of the HX species.