The crystal and molecular structure of a bismonothioacetylacetonate complex of copper, Cu(CH3CSCHCOCH3)(2): An analysis of cis vs. trans isomerism

Bennett DW; Siddiquee TA; Haworth DT; Das M

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The crystal and molecular structure of a bismonothioacetylacetonate complex of copper, Cu(CH3CSCHCOCH3)(2): An analysis of cis vs. trans isomerism

机译：铜Cu（CH3CSCHCOCH3）（2）的双单硫代乙酰丙酮酸酯络合物的晶体和分子结构：顺式与反式异构现象分析

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The crystal and molecular structure of cis-Cu(CH3CSCHCOCH3)(2) has been determined by X-ray diffraction. The complex crystallizes in the triclinic space group P (1) over bar with lattice parameters a 10.588(2) Angstrom, b=11.445(2) Angstrom, c=11.779(2) Angstrom, alpha=88.13(1)degrees, beta=63.73(2)degrees, gamma=86.57(2)degrees, V=1277.6(4) Angstrom(3), Z=4. The asymmetric unit consists of two crystallographically independent molecules. The approximate cis square planar geometry of the complex is consistent with the relatively large dipole moment observed in solution. Density functional calculations predict that a pseudo-tetrahedral conformation of the molecule would be on the order of 40 kJ mol(-1) higher in energy than the crystallographically determined conformation, while a trans conformation would have approximately the same energy. This suggests that the cis conformer observed in the solid state coexists in equilibrium with the trans conformer in solution.

机译：通过X射线衍射确定了顺式Cu（CH3CSCHCOCH3）（2）的晶体和分子结构。配合物在晶格参数为10.588（2）埃，b = 11.445（2）埃，c = 11.779（2）埃，α= 88.13（1）度，条=的条形的三斜空间群P（1）中结晶63.73（2）度，gamma = 86.57（2）度，V = 1277.6（4）埃（3），Z = 4。不对称单元由两个晶体学独立的分子组成。络合物的近似顺式正方形平面几何形状与溶液中观察到的相对较大的偶极矩一致。密度泛函计算预测该分子的拟四面体构象的能量比晶体学确定的构象高40 kJ mol（-1）的量级，而反式构象则具有大约相同的能量。这表明在固态中观察到的顺式构象异构体与溶液中的反式构象异构体共存。

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《Journal of chemical crystallography》 |2004年第12期|共8页
作者
Bennett DW; Siddiquee TA; Haworth DT; Das M;
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正文语种 eng
中图分类晶体学;
关键词
monothioacetylacetonate; copper acac; dipole moment; MONOTHIO-BETA-DIKETONES; METAL-COMPLEXES;

机译：单硫代乙酰丙酮酸酯;铜acac;偶极矩;MONOTHIO-BETA-DIKETONES;金属络合物;

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1. The crystal and molecular structure of a bismonothioacetylacetonate complex of copper, Cu(CH3CSCHCOCH3)(2): An analysis of cis vs. trans isomerism [J] . Bennett DW, Siddiquee TA, Haworth DT, Journal of chemical crystallography . 2004,第12期

机译：铜Cu（CH3CSCHCOCH3）（2）的双单硫代乙酰丙酮酸酯络合物的晶体和分子结构：顺式与反式异构现象分析
2. [CIS,CIS,TRANS-RUCL2(CO)(2)(PH(2)P(CH2CH2O)(N)CH(2)CH(2)PPH(2)-P,P')](M) (N=4, 5 M=1,2,...) METALLACROWN X-RAY CRYSTAL STRUCTURES OF CIS,CIS,TRANS-RUCL2(CO)(2)(PH(2)P(CH2CH2O)(4)CH(2)CH(2)PPH(2)-P,P'), A COMPLEX WHICH EXHIBITS ROTATIONAL ISOMERS IN T [J] . Gray GM., Duffey CH., Varshney A. Organometallics . 1995,第1期

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The crystal and molecular structure of a bismonothioacetylacetonate complex of copper, Cu(CH3CSCHCOCH3)(2): An analysis of cis vs. trans isomerism

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