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用Gaussian 03程序,采用密度泛函理论方法,对桥环三元环苯的结构和芳香性进行研究,优化得到了其稳定平衡构型,讨论了结构,通过核独立化学位移(NICS)和分子轨道(MO)分析,确定了桥环三元环苯的芳香性与键的定域之间是没有联系的,分子中的各个环的环电流大小是由取代基所决定的.
The structure and aromaticity of 3-membered cyclic benzene ring were studied by using Gaussian 03 program and density functional theory (DFT) method. The stable equilibrium structure of the bridged cyclic benzene ring was optimized and its structure was discussed. Through NICS and Molecule The orbital (MO) analysis shows that there is no connection between the aromaticity of the benzene ring and the delocalization of the bond. The ring current of each ring in the molecule is determined by the substituents.