C36的结构及其张力的理论研究

Theoretical Study on the Structure and Strain of C36

在SCF-HF/6-31G水平上，对C36分子进行了非对称性限制下的全优化，对优化的结构使用B3LYP/6-31G*计算了13C NMR谱，并分析了它们的电子结构.同时，使用POAV方法，对不同结构异构体的不同碳原子以及不同键型分别进行了张力、再次杂化及π-π轨道夹角分析.

With relaxation symmetry, the geometry of C-36 is optimized at the HF/6 - 31G level. Three types of C-13 NMR of C-36 are calculated with B3LYP/6 - 31G* on the basis of optimized structures. On the other hand, using POAV analysis, various carbon atoms and bonds were analyzed and their strains, rehybridization and angles between pi - pi orbitals were obtained.