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 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.

中文翻译：

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1,1,1-trifluoro-4-hydroxy-4-phenyl-but-3-en-2-one, 2,2,6,6-tetramethyl-3-hydroxy-hept-3-en-5 的晶体结构-one, 2,2,6,6-tetramethyl-3-methylamino-hept-3-en-5-one 以及这些配体与金属形成络合物的能力的研究

确定了两种 β-二酮 F3CC(O)CH2C(O)Ph (1)（空间群 P21/c）的晶体结构（Bruker Nonius X8 Apex，4K CCD 探测器，λMoKα，石墨单色器，T 150 K 和 293 K） , 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) (空间群 Pbca, a = 11.5536(8) Å, b = 11.5796(10) Å, c = 17.2523(13) Å, V = 2308.1(3) Å3, Z = 8) 和一个酮亚胺 (CH3)3CC(NCH3)CH2C(O)C(CH3)3 (3)（空间群 I41/a，a = 18.7687(6) Å，b = 18.7687(6) Å , c = 14.5182(6) Å, V = 5114.2(3) Å3, Z = 16)。所有结构都是分子结构，包括通过范德墙相互作用连接的孤立分子。自由配体中 Na 原子对氢原子的置换能通过混合 B3LYP 量子化学方法计算。成功制备 Na(I) 与配体 1 的螯合物，2 和失败的尝试制备与配体 3​​ 的复合物是根据计算。具有配体 3 的铜 (II) 配合物的几何模拟揭示了阻碍配合的 CH3 基团的重叠。