Gas-phase structure and conformational properties of copper (I) pivalate dimer (CuC5H9O2)2 |
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| Authors: | Alikhanyan A S Didenko K V Girichev G V Giricheva N I Pimenov O A Shlykov S A Zhurko G A |
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| Institution: | (1) Laboratory of Spectral Investigations and Analysis, Kurnakov Institute of General and Inorganic Chemistry RAS, Lenin av 31, Moscow, Russia, 119 991;(2) Department of Physics, Ivanovo State University of Chemistry and Technology, Engels av 7, Ivanovo, Russia, 153 000;(3) Department of Physical Chemistry, Ivanovo State University, Ermak st. 39, Ivanovo, Russia, 153 025 |
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| Abstract: | The molecular structure and conformational properties of gaseous dimer of copper (I) pivalate, Cu2piv2, have been studied by gas electron diffraction (GED) at 413(5) K and quantum chemical calculations (DFT and MP2). The molecule possesses a planar eight-membered skeleton. Two conformers, “staggered” of C
2h symmetry and “eclipsed” of C
2v symmetry, were found for Cu2piv2 in the gas phase. The following geometric parameters of the skeleton ring and the tert-butyl groups have been determined from the GED experiment for the “staggered” form: rg(Cu···Cu) = 2.520(8) Å, rg(Cu–O)ave = 1.871(4) Å, rg(C–O)ave = 1.273(3) Å, rg(C–C)ring-tert = 1.531(4) Å, rg(C–C)tert-out-of-plane-ring = 1.536(4) Å, rg(C–C)tert-in-the-plane-ring = 1.527(4) Å, rg(C–H)ave = 1.087(5) Å, (O–Cu–O) = 172.12°(3). Computations predict the internal rotation of the tert-butyl groups to be independent. The value of calculated Wiberg bond index for Cu···Cu testifies the existence of weak bonding between two copper atoms. |
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