Institut für Anorganische und Angewandte Chemie, Universität Hamburg, 20146 Hamburg, Germany.
Phys Chem Chem Phys. 2012 Mar 14;14(10):3554-67. doi: 10.1039/c2cp23442d. Epub 2012 Feb 3.
The first theoretical investigation of a series of surface-decorated corannulene cations, {R-C(20)H(10)}(+), where R = H, CH(3), CH(2)Cl, CHCl(2), and CCl(3), is accomplished. Three possible isomers of {R-C(20)H(10)}(+) such as hub-, rim-, and spoke-functionalized corannulene derivatives are considered and compared. The trends in their stability and transition barriers are provided. A detailed study of energetics of {R-C(20)H(10)}(+) is complemented by in-depth investigation of their electronic structures and aromaticity.
对一系列表面修饰的corannulene 阳离子，{R-C(20)H(10)}(+)，其中 R = H, CH(3), CH(2)Cl, CHCl(2), 和 CCl(3)，进行了首次理论研究。考虑并比较了{R-C(20)H(10)}(+)的三种可能异构体，如 hub-, rim-, 和 spoke-功能化的 corannulene 衍生物。提供了它们稳定性和跃迁势垒的趋势。通过深入研究它们的电子结构和芳香性，对{R-C(20)H(10)}(+)的能态进行了详细研究。
