Cyanamides as π-Hole Donor Components of Structure-Directing (Cyanamide)···Arene Noncovalent Interactions,Crystal Growth & Design

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Cyanamides as π-Hole Donor Components of Structure-Directing (Cyanamide)···Arene Noncovalent Interactions
Crystal Growth & Design ( IF 3.2 ) Pub Date : 2020-06-08 , DOI: 10.1021/acs.cgd.0c00561
Yulia N. Toikka ₁ , Alexander S. Mikherdov ₁ , Daniil M. Ivanov ₁ , Tiddo J. Mooibroek ₂ , Nadezhda A. Bokach ₁ , Vadim Yu. Kukushkin _{1,

3}

Affiliation

Crystallization of newly prepared copper(II) clusters [Cu₄X₆O(NCNMe₂)₄] (X = Cl 1 or Br 2) from toluene and styrene solutions afforded crystalline adducts 1·4PhMe, 1·4PhCH═CH₂, 2·4PhMe, and 2·4PhCH═CH₂, which were characterized by physicochemical methods including single-crystal X-ray diffraction. Inspection of the X-ray structures of (1–2)·4(arene) and the appropriate Hirshfeld molecular surface analysis allowed the recognition of the previously unreported π-hole···arene interactions involving the cyanamide ligands. The presence of these interactions and their structure-directing character was confirmed theoretically by density functional theory calculations including molecular electrostatic potential, energy decomposition, and atoms-in-molecules analyses. The observed π-hole···π interaction between coordinated cyanamide and arene moieties in the adducts exhibits a contribution of π-hole···σ(C–H^aryl) interaction. Analysis of the Cambridge Structure Database revealed that the cyanamide···arene separations in the [Cu₄X₆O(NCNMe₂)₄]·4(arene) systems are among the shortest found for all reported cyanamide structures.

中文翻译：

作为结构导向（氰胺）···芳烃非共价相互作用的π孔供体组分的氰胺

新制备的铜的结晶（II）簇[铜₄ X ₆ O（NCNMe ₂）₄ ]（X =氯1或Br 2）从甲苯和苯乙烯溶液，得到结晶的加合物1 ·4PhMe，1 ·4PhCH═CH ₂，2 ·4PhMe和2 ·4PhCH = CH ₂，通过包括单晶X射线衍射在内的物理化学方法表征。检查（1 – 2的X射线结构）·4（芳烃）和适当的Hirshfeld分子表面分析可以识别先前未报告的涉及氰酰胺配体的π-孔···芳烃相互作用。这些相互作用的存在及其结构导向特性已通过密度泛函理论计算（包括分子静电势，能量分解和分子内原子分析）得到了理论证实。观察到的加合物中配位的氨酰胺和芳烃部分之间的π-孔···π相互作用表现出π-孔···σ（C–H^芳基）相互作用的作用。剑桥结构数据库的分析表明，[Cu ₄ X ₆ O（NCNMe ₂）₄中的氰酰胺···芳烃分离]·4（芳烃）体系是所有报道的氰胺结构中最短的体系。

更新日期：2020-07-01

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