A STUDY OF THE STRUCTURE AND ENERGY OF β-DIKETONATES. XVIII. MOLECULAR STRUCTURE OF CHROMIUM AND COBALT TRIS-ACETYLACETONATES ACCORDING TO QUANTUM CHEMICAL CALCULATIONS AND GAS ELECTRON DIFFRACTION
a:2:{s:4:"TEXT";s:164:"N. V. Tverdova1, G. V. Girichev1, S. A. Shlykov1, N. P. Kuz’mina2, A. A. Petrova1, I. G. Zaitseva2";s:4:"TYPE";s:4:"html";}
1Ivanovo State University of Chemistry and Technology, Ivanovo
2Department of Chemistry Moscow State University, Moscow
Keywords: tris-acetylacetonates, chromium, cobalt, molecular structure, gas electron diffraction, quantum chemistry, mass spectrum
Abstract
The molecular structure of chromium and cobalt tris-acetylacetonates is studied by the synchronous electron diffraction and mass spectrometric experiment and quantum chemically. It is found that molecules have the D3 symmetry with internuclear distances rh1(Cr–O) = 1.960(4) Å and rh1(Co–O) = 1.893(4) Å. Quantum chemical calculations by the DFT methods with different basis sets yield a structure well consistent with that found in the experiment. Changes in the structural parameters of chromium and cobalt b-diketonate complexes whose ligands differ in –CH3, –C(CH3)3, –CF3 substituents are considered.
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