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首页> 外文期刊>Chemistry: A European journal >Small Cycloalkane (CN)_2C-C(CN)_2 Structures Are Highly Directional Non-covalent Carbon-Bond Donors
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Small Cycloalkane (CN)_2C-C(CN)_2 Structures Are Highly Directional Non-covalent Carbon-Bond Donors

机译：小型环烷烃（CN）_2C-C（CN）_2结构是高度定向的非共价碳键供体

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摘要

High-level calculations (RI-MP2/def2-TZVP) disclosed that the s-hole in between two C atoms of cycloalkane X_2C-CX_2 structures (X=F, CN) is increasingly exposed with decreasing ring size. The interacting energy of complexes of F~-, HO~-, N≡C~-, and H_2CO with cyclopropane and cyclobutane X_2C-CX_2 derivatives was calculated. For X=F, these energies are small to positive, while for X=CN they are all negative, ranging from -6.8 to -42.3 kcal mol~(-1). These finding are corroborated by a thorough statistical survey of the Cambridge Structural Database (CSD). No clear evidence could be found in support of non-covalent carbon bonding between electron-rich atoms (El.R.) and F_2C-CF_2 structures. In marked contrast, El.R.···(CN)_2C-C(CN)_2 interactions are abundant and highly directional. Based on these findings, the hydrophobic electrophilic bowl formed by 1,1’,2,2’-tetracyano cyclopropane or cyclobutane derivatives is proposed as a new and synthetically accessible supramolecular synthon.
机译：高级计算（RI-MP2 / def2-TZVP）公开了环烷X_2C-CX_2结构（X = F，CN）的两个C原子之间的s孔随着环尺寸的减小而逐渐暴露。计算了F〜-，HO〜-，N≡C〜-和H_2CO与环丙烷和环丁烷X_2C-CX_2衍生物的配合物的相互作用能。对于X = F，这些能量从小到正，而对于X = CN，它们全部为负，范围从-6.8到-42.3 kcal mol〜（-1）。剑桥结构数据库（CSD）的全面统计调查证实了这些发现。尚无明确证据支持富电子原子（El.R.）与F_2C-CF_2结构之间的非共价碳键结合。形成鲜明对比的是，El.R.··（CN）_2C-C（CN）_2相互作用丰富且具有高度的方向性。基于这些发现，提出了一种由1,1'，2,2'-四氰基环丙烷或环丁烷衍生物形成的疏水亲电碗，它是一种新型且可合成的超分子合成子。

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