19269-15-9Relevant academic research and scientific papers
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
Stabnikov,Bulusheva,Alferova,Smolentsev,Korol'Kov,Pervukhina,Baidina
, p. 740 - 747 (2012)
Crystal structures are determined (Bruker Nonius X8 Apex, 4K CCD-detector, λMoKα, graphite monochromator, T 150 K and 293 K) for two β-diketones F3CC(O)CH2C(O)Ph (1) (space group P2 1/c, a = 7.0713(3) A, b = 11.5190(6) A, c = 11.3602(6) A, β = 99.405(2)°, V = 912.90(8) A3, Z = 4), (CH3) 3CC(O)CH2C(O)C(CH3)3 (2) (space group Pbca, a = 11.5536(8) A, b = 11.5796(10) A, c = 17.2523(13) A, V = 2308.1(3) A3, Z = 8) and a ketoimine (CH3) 3CC(NCH3)CH2C(O)C(CH3)3 (3) (space group I41/a, a = 18.7687(6) A, b = 18.7687(6) A, c = 14.5182(6) A, V = 5114.2(3) A3, 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 CH3 groups which hinders the complexation. Original Russian Text Copyright
