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Journal of Structural Chemistry

2013 year, number 5

A STUDY OF THE STRUCTURE AND ENERGY OF ОІ-DIKETONATES. XVIII. MOLECULAR STRUCTURE OF CHROMIUM AND COBALT TRIS-ACETYLACETONATES ACCORDING TO QUANTUM CHEMICAL CALCULATIONS AND GAS ELECTRON DIFFRACTION

N. V. Tverdova1, G. V. Girichev1, S. A. Shlykov1, N. P. Kuz’mina2, A. A. Petrova1, I. G. Zaitseva2
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.