卟吩芳香性的理论研究  

Theoretical Investigation on the Aromaticity of Porphin

作　　者：赵文伟 Zhao Wenwei(School of Chemistry&Chemical Engineering,Linyi University,Linyi 276005,China)

机构地区：[1]临沂大学化学化工学院,山东临沂276005

出　　处：《山东化工》2020年第5期50-51,53,共3页Shandong Chemical Industry

基　　金：山东省自然科学基金(ZR2016BL10)。

摘　　要：使用B3LYP/6-31+G(d,p)方法对卟吩进行几何优化,表明卟吩分子是一个平面结构,吡咯环和去氢吡咯环的结构不同。使用核独立化学位移(Nucleus-Independent Chemical Shifts,NICS)和AICD(Anisotropy of the Induced Current Density)方法研究卟吩的芳香性,卟吩的芳香性是内共轭途径和外共轭途径芳香性的叠加,且外环共轭途径芳香性要更强一些。The geometry of porphin is optimized at the B3LYP/6-31+G(d,p)level of theory,indicating that all the atoms of porphin are in the same plane.Nucleus-Independent Chemical Shifts and Anisotropy of the Induced Current Density are used to investigate the aromaticity of porphin.The aromaticity of porphin is the superposition of the inner conjugation path and the outer conjugation path.The aromaticity of the outer conjugation path is stronger than that of the inner conjugation path.

关 键 词：卟吩 芳香性 量子化学计算 

分 类 号：O643.12[理学—物理化学]