Facile interconversions of topology and aromaticity of expanded porphyrin in solution  

作　　者：LIU ZeYu MA Jing 

机构地区：[1]Key Laboratory of Mesoscopic Chemistry,Ministry of Education [2]School of Chemistry and Chemical Engineering, Nanjing University [3]Sericultural Research Institute, Jiangsu University of Science and Technology

出　　处：《Science China Chemistry》2014年第10期1369-1374,共6页中国科学（化学英文版）

基　　金：supported by the National Basic Research Program of China(2011CB808600);the National Natural Science Foundation of China(21273102)

摘　　要：The dynamic transformations of conformations and aromatic properties of [32]octaphyrins（1.0.1.0.1.0.1.0） through rotating the pyrrolic ring of the macrocycles are demonstrated by theoretical simulations in CH2Cl2 solution. Facile multistep isomeriza- tions involving antiaromatic-Htickel and aromatic-Mobius topologies were also predicted by density functional theory （DFT）. The understanding of changes in topologies and aromaticities of free-base expanded porphrins may provide useful information to build new macrocycles with unique properties.The dynamic transformations of conformations and aromatic properties of [32]octaphyrins(1.0.1.0.1.0.1.0) through rotating the pyrrolic ring of the macrocycles are demonstrated by theoretical simulations in CH2Cl2 solution. Facile multistep isomerizations involving antiaromatic-Hückel and aromatic-M?bius topologies were also predicted by density functional theory(DFT). The understanding of changes in topologies and aromaticities of free-base expanded porphrins may provide useful information to build new macrocycles with unique properties.

关 键 词：theoretical investigation expanded porphyrin conformational interconversion AROMATICITY 

分 类 号：O626[理学—有机化学]