CRYSTAL STRUCTURES OF 1,1,1-TRIFLUORO-4-HYDROXY-4-PHENYL-BUT-3-EN-2-ONE, 2,2,6,6-TETRAMETHYL-3-HYDROXY-HEPT-3-EN-5-ONE, 2,2,6,6- TETRAMETHYL-3-METHYLAMINO-HEPT-3-EN-5-ONE AND A STUDY OF THE ABILITY OF THESE LIGANDS TO COMPLEX FORMATION WITH METALS
P. A. Stabnikov, L. G. Bulusheva, N. I. Alferova, A. I. Smolentsev, I. V. Korol'kov, N. V. Pervukhina, I. A. Baidina
Keywords: ?-diketones, crystal structure, molecular packing, chelate formation
Pages: 751-757
Abstract
Crystal structures are determined (Bruker Nonius X8 Apex, 4К CCD-detector, λMoKα, graphite monochromator, T 150 K and 293 K) for two β-diketones F3CC(O)CH2C(O)Ph (1) (space group P21/c, a = 7.0713(3) Å, b = 11.5190(6) Å, c = 11.3602(6) Å, β = 99.405(2)°, V = 912.90(8) Å3, Z = 4), (CH3)3CC(O)CH2C(O)C(CH3)3 (2) (space group Pbca, a = 11.5536(8) Å, b = 11.5796(10) Å, c = 17.2523(13) Å, V = 2308.1(3) Å3, Z = 8) and a ketoimine (CH3)3CC(NCH3)CH2C(O)C(CH3)3 (3) (space group I41/a, a = 18.7687(6) Å, b = 18.7687(6) Å, c = 14.5182(6) Å, V = 5114.2(3) Å3, Z = 16). All structures are molecular and comprise isolated molecules joined by van der Walls interactions. The substitution energy of a Na atom for a hydrogen atom in free ligands is calculated by the hybrid B3LYP quantum chemical method. A successful preparation of Na(I) chelates with ligands 1, 2 and failed attempts to prepare a complex with ligand 3 are in accordance with the calculations. Geometrical simulation of a copper(II) complex with ligand 3 reveals the overlap of СН3 groups which hinders the complexation.
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