球烯分子的几何构型预测

1 Kroto H W et al. Chem. Rev. , 1991,91:1213-1 235;Hawkins J M et al. Science, 1991, 252: 312-313;张永康.化学通报,1991,(1):26～262 陈接胜.化学通报,1991,(1):1～6;顾镇南,张泽莹.大学化学,1992,(2):1～6;周公度.大学化学,1992,(4):1～73 So H Y,Wilkins C L

以球烯分子含有12个五员环和若干个六员环为出发点,交替使用分子图形软件的编辑功能和分子力学能量优化计算两种方法,设计出一系列的球烯大分子,这些预测的构型为球烯大分子的合成和理论研究提供了必要的信息。

The fulterene contains 12 pentagons and several hexagons by definition. Some fullerenes had been built and optimized geometry had obtained with combining the editing function of the molecular graphic program and energy minimization of molecular mechanics. This predict geometry can vastly be used for further theoretical studies.