The molecular structures of tris(dipivaloylmethanato)chromium and tris(dipivaloylmethanato)cobalt determined by gas electron diffraction and density functional theory calculations

Abstract

The molecular structures of tris(dipivaloylmethanato)chromium and tris(dipivaloylmethanato)cobalt have been determined by quantum chemical calculations and gas electron diffraction. Both the experimental data and the theoretical results are consistent with molecular structures having D3 symmetry which is in agreement with the Kepert model. The experimental bond distances, rh1(A), and bond angles, ∠h1(°), are: Cr–O = 1.976(5), C–O = 1.287(3), C–Cr = 1.392(6), C–Ct = 1.547(3), OCrO = 90.1(0.9), CCrC = 122.3(0.9), OCCt = 114.7(0.9) and Co–O = 1.891(4), C–O = 1.269(3), C–Cr = 1.411(5), C–Ct = 1.546(3), OCoO = 95.2(0.5), CCrC = 122.5(0.9), OCCt = 115.1(0.8).