CRYSTAL STRUCTURE OF A TRINUCLEAR COMPLEX OF ZINC(II) WITH 2,6-DI-TERT-BUTYL- p-QUINONE 1'-PHTHALAZINYLHYDRAZONE
A. E. Gol’dberg1, M. A. Kiskin1, L. D. Popov2, S. I. Levchenkov3, I. N. Shcherbakov2, Yu. P. Tupolova2, V.A. Kogan2
1Kurnakov Institute of General and Inorganic Chemistry, Russian Academy of Sciences, Moscow, Russia
2Southern Scientific Center, Russian Academy of Sciences, Rostov-on-Don, Russia
3Chemistry Department, Southern Federal University, Rostov-on-Don, Russia
Keywords: hydrazones, tautomerism, 1-hydrazine phtalazine, zinc(II) complex, X-ray crystallography, density functional theory
Abstract
2,6-Di-tert -butyl-p -quinone 1'-phthalazynylhydrazone (HL) is synthesized; the total energies and geometry of the possible hydrazone tautomeric forms are calculated by quantum chemical methods. The hydrazone phthalazone tautomer is shown to be the most stable, which is well consistent with the 1H NMR spectroscopic data for hydrazone. An X-ray crystallographic analysis is performed of the hydrazone-based Zn(II) trinuclear complex, in which zinc atoms are linked by the diazine bridge of the phthalazine cycle and two pivalate bridges. The geometric properties of the monodeprotonated hydrazone residue in the complex are similar to the calculated data for the phthalazone hydrazone tautomeric form.
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