화학공학소재연구정보센터
Journal of Physical Chemistry, Vol.99, No.46, 16842-16848, 1995
ESR Investigation of the Hbbh(X(3)Sigma) Radical in Neon and Argon Matrices at 4K - Comparison with Ab-Initio SCF and CI-Calculations
The first definitive experimental characterization of the unusual HBBH molecule is reported. It has been generated by several different methods and trapped in neon and argon matrices for a detailed electron spin resonance (ESR) investigation. A complete resolution of the B-11 and H-1 nuclear hyperfine structure into isotropic and dipolar components was possible. Ab initio CI calculations, conducted as part of this experimental study, yielded A(iso) and A(dip) parameters in good agreement with the observed values. These ESR results offer the first confirmation that HBBH has a (3) Sigma(g)(-) electronic ground state as predicted by earlier theoretical calculations. The HBBH molecule resembles acetylene with one electron removed from each of the pi-type molecular orbitals. Molecules that contain boron-boron double bonds are extremely rare.