The molecular structures of tris(dipivaloylmethanato)chromium and tris(dipivaloylmethanato)cobalt determined by gas electron diffraction and density functional theory calculations |
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| Authors: | Natalya V Tverdova Georgiy V Girichev Svein Samdal |
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| Institution: | 1. Department of Physics, Ivanovo State University of Chemistry and Technology, Engels ave. 7, 153 000, Ivanovo, Russia
2. Department of Chemistry, Centre for Theoretical and Computational Chemistry (CTCC), University of Oslo, P.O. Box 1033, Blindern, 0315, Oslo, Norway
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| 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 D 3 symmetry which is in agreement with the Kepert model. The experimental bond distances, r h1(Å), 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). |
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