Department of Chemistry, Boston University, Boston, Massachusetts 02215, USA.
Org Lett. 2011 Dec 2;13(23):6220-3. doi: 10.1021/ol202670x. Epub 2011 Nov 3.
The 5.7cyclacenes represent a novel class of all sp(2)-hybridized carbon structures. In contrast to the isomeric [n]cyclacenes, 5.7cyclacenes are predicted at the B3LYP/6-31G* level of theory to have stable, closed-shell singlet ground state configurations. Predicted geometries, electronic structures, band gaps, nucleus-independent chemical shift (NICS) values, and strain energies for this new family of cyclic conjugated molecules are presented.
[5.7]轮烯代表了一类全新的全 sp(2)杂化碳结构。与同系物[n]轮烯不同，在 B3LYP/6-31G*理论水平下，[5.7]轮烯被预测具有稳定的、具有单重态的闭壳层基态构型。本文呈现了这一新的环状共轭分子家族的预测几何形状、电子结构、能带隙、核独立化学位移（NICS）值和应变能。
