具有极小能量的全角六角链

Fully Angular Hexagonal Chains with Minimal Total π-electron Energy

共轭分子的总π-电子能量可以通过它的分子图来计算.对于一般的六角链,一些重要类型的共轭分子的极值问题已得到解决.全角六角链的最大特征值的极值问题也已清楚.给出了n个六边形的全角六角链的极小能量图.

The total π-electron energy of a conjugated molecule （within the framework of HMO approximation） can be calculated by its molecular graph. For the general hexagonal chains, the extremal problem of some important types of conjugated molecules have been solved previously. Fully angular hexagonal chains extremal with regard to the largest eigenvalue have been detennined too. In the set of all fully angular hexagonal chains with n hexagons, the helicene hexagonal chain is proved to have the minimal energy.