State Key Laboratory of Theoretical and Computational Chemistry, Institute of Theoretical Chemistry, Jilin University, Changchun 130023, People's Republic of China.
J Am Chem Soc. 2011 Aug 31;133(34):13228-31. doi: 10.1021/ja203682a. Epub 2011 Aug 4.
In this study, we analyzed CB(4) and its cation, CB(4)(+). Using CCSD(T)/aug-cc-pVQZ//CCSD(T)/aug-cc-pVTZ quantum-chemical calculations, we found that the neutral molecule is in accord with the results of Boldyrev and Wang, having a C(s) global minimum with a planar tricoordinate carbon structure, contradicting previous studies. In contrast, CB(4)(+), which was reported by an early mass spectroscopic study, has a planar tetracoordinate carbon (ptC) atom, demonstrating that a modification of the charge can promote the stabilization of a ptC structure.
在这项研究中，我们分析了 CB(4)及其阳离子 CB(4)(+)。使用 CCSD(T)/aug-cc-pVQZ//CCSD(T)/aug-cc-pVTZ 量子化学计算，我们发现中性分子与 Boldyrev 和 Wang 的结果一致，具有平面三配位碳结构的 C(s)全局最小值，与先前的研究结果相矛盾。相比之下，早期质谱研究报道的 CB(4)(+)具有平面四配位碳（ptC）原子，表明电荷的修饰可以促进 ptC 结构的稳定。
