The molecular structure of boratrane determined by gas electron diffraction and quantum mechanical calculations

Abstract

The molecular geometry of boratrane has been determined by gas-phase electron diffraction and quantum chemical computations at the Becke3–Lee–Yang–Parr (B3LYP)/6-311+G(d) levels of theory. The B3LYP/6-311+G(d) force field was used to generate the initial set of vibrational amplitudes. The electron diffraction study gave the following bond lengths ( r g , Å), bond and dihedral angles (∠α, deg): r(B–N)=1.846(42), r(C–N)=1.466(18), r(B–O)=1.415(27), r(C–C)=1.507(27), r(C–O)=1.422 (ass.), ∠NBO=98.7(21), ∠BOC=106.8(27), ∠BNC=102.0(14), ∠ ϕ(B–O)=33.9(40), ∠ ϕ(B–N)=−11.5(26). This electron-diffraction study showed that 5-membered rings have a distorted C-envelope conformation.