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化学学报
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化学学报 ›› 2001, Vol. 59 ›› Issue (3): 326-331. 上一篇    下一篇

研究论文

C~3~6的结构及其张力的理论研究

杨作银;尚贞锋;王贵昌;杨霞;潘萌明;赵学庄   

  1. 南开大学化学系.天津(300071)
  • 发布日期:2001-03-15

Theoretical study on the structure and strain of C~3~6

Yang Zuoyin;Shang Zhenfeng;Wang Guichang;Yang Xia;Pan Mengming;Zhao Xuezhuang   

  1. Nankai Univ, Dept Chem.Tianjin(300071)
  • Published:2001-03-15

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在SCF-HF/6-31G水平上，对C~3~6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1^3^CNMR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。

关键词: 碳三十六, 碳13核磁共振谱法, 电子结构

With relaxation symmetry, the geometry of C~3~6 is optimized at the HF/6-31G level. Three types of 1^3^C NMR of C~3~6 are calculated with B3LYP/6-31G on the basis of optimized structures. On the other hand, using POAV analysis, various carbon atom and bonds were analyzed and their strains, rehybridization and angles between π-π orbitals were obtained.

Key words: C13 NMR SPECTROMETRY, ELECTRONIC STRUCTURE

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