Theoretical study on the structure and strain of C36

被引：0

作者：

Yang, ZY ^{[1
]}

Shang, ZF ^{[1
]}

Wang, GC ^{[1
]}

Yang, X ^{[1
]}

Pan, YM ^{[1
]}

Zhao, XZ ^{[1
]}

机构：

[1] Nankai Univ, Dept Chem, Tianjin 030071, Peoples R China

来源：

ACTA CHIMICA SINICA | 2001年 / 59卷 / 03期

关键词：

C-36; C-13; NMR; POAV analysis;

D O I：

暂无

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

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.

引用

页码：326 / 331

页数：6

共 18 条

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