休克尔分子轨道法处理CnHn (n = 4和8)体系的π键键级的释疑
Elucidation on the Treatment of π Bond Order of CnHn (n = 4 and 8) Systems Using Hückel Molecular Orbital Method
休克尔分子轨道法处理CnHn (n = 4和8)体系的π键键级的释疑 |
| 王慧婷, 石小飞, 魏东辉 |
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Elucidation on the Treatment of π Bond Order of CnHn (n = 4 and 8) Systems Using Hückel Molecular Orbital Method |
| Huiting Wang, Xiaofei Shi, Donghui Wei |
| 图1 (a) 环丁二烯的结构式和碳原子编号(所有结构编号保持一致)；(b) 三重态C4H4的π键键级；(c) B3LYP/6-31G(d)级别下计算的单重态C4H4的π键键级；(d) 三重态C4H4的键长；(e) 单重态C4H4的键长(单位：Å)；单重态环丁二烯的12号(f)和14号(g)占据π轨道 |
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