title: The stability of η2-H2 borane complexes - a theoretical investigation.
abstract: Non-metallic η(2)-H2 complexes are extremely rare; moreover in the case of boranes (with the exception of the BH5 molecule) the existence of such structures was only indicated by computational studies. In a recent paper we have demonstrated that external electron donor groups can stabilize the η(2)-H2 complexes, similar to the backdonation in the case of transition metals. In this paper we present evidence of a new stabilizing effect: electron donation from the B-R bonds to the H2 σ* orbital. The stability and electronic structure of several mono-, di-, and trisubstituted borane-H2 complexes were investigated by ab initio calculations. SiR3 groups were found to facilitate the σ(B-R)→σ*(H-H) interaction, increasing the stability of the η(2) complexes. Furthermore in the case of tris(trimethyl)silylborane, the exceptional stability of a novel neutral pentavalent borane structure is shown.
authors.affiliation: Department of Inorganic and Analytical Chemistry, Budapest University of Technology and Economics, Szt. Gellért tér 4, H-1111 Budapest, Hungary. denes.szieberth@mail.bme.hu.
authors.forename: László
authors.initials: L
authors.lastname: Könczöl
authors.forename: Gábor
authors.initials: G
authors.lastname: Turczel
authors.forename: Tamás
authors.initials: T
authors.lastname: Szpisjak
authors.forename: Dénes
authors.initials: D
authors.lastname: Szieberth