Abstract
Crystal structures are determined (Bruker Nonius X8 Apex, 4K CCD-detector, λMoK α, 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 CH3 groups which hinders the complexation.
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References
B. G. Gribov, G. A. Domrachev, B. V. Zhuk, et al., Deposition of Films and Coatings by Decomposition of Organometallics [in Russian], Nauka, Moscow (1981).
T. Kodas and M. Hampden-Smith (eds.), The Chemistry of Metal CVD, New York-Basel-Cambridge-Tokyo, VCH, Weinhem (1994).
R. Boese, M. Yu. Antipin, D. Blaser, and K. A. Lyssenko, J. Phys. Chem. B, 102, 8654–8660 (1998).
G. K. Fukin, A. P. Pisarevskii, A. I. Yanovskii, and Yu. T. Struchkov, Zh. Neorg. Khim., 38., 1205–1211 (1993).
J. A. Belot, J. Clark, J. A. Cowan, et al., J. Phys. Chem. B, 108, 6922–6926 (2004).
S. Sans-Lenain, A. Reynes, and A. Gleizes, Acta Crystallogr., Cryst. Struct. Commun., 48, 1788 (1992).
S. Ozturk, M. Akkurt, and S. Ide, Z. Kristallogr., 212, 808 (1997).
P. A. Stabnikov, G. I. Zharkova, I. A. Baidina, et al., Polyhedron, 26, 4445–4450 (2007).
Bruker AXS Inc. (2004). APEX2 (Version 1.08), SAINT (Version 7.03), SADABS (Version 2.11) and SHELXTL (Version 2008/1). Bruker Advanced X-ray Solutions. Madison, Wisconsin, USA.
G. M. Sheldrick, SHELX97, Release 97-2, Univ. G.ttingen, Germany (1998).
F. H. Allen, O. Kennard, and D. G. Watson, J. Chem. Soc., Perkin Trans., S1–S19 (1987).
A. D. Becke, J. Chem. Phys., 98, No. 7, 5648–5652 (1993).
C. Lee, W. Yang, and R. G. Parr, Phys. Rev. B, 37, No. 2, 785–789 (1988).
Jaguar, Version 7.8, Schr.dinger, LLC, New York (2011).
I. A. Baidina, P. A. Stabnikov, A. D. Vasiliev, et al., J. Struct. Chem., 45, No. 4, 671–677 (2004).
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Original Russian Text Copyright © 2012 by P. A. Stabnikov, L. G. Bulusheva, N. I. Alferova, A. I. Smolentsev, I. A. Korol’kov, N. V. Pervukhina, I. A. Baidina
Devoted to the Jubilee of Academician F. A. Kuznetsov
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Translated from Zhurnal Strukturnoi Khimii, Vol. 53, No. 4, pp. 751–757, July–August, 2012.
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Stabnikov, P.A., Bulusheva, L.G., Alferova, N.I. et al. 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. J Struct Chem 53, 740–747 (2012). https://doi.org/10.1134/S0022476612040178
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DOI: https://doi.org/10.1134/S0022476612040178