Theoretical Study on Electronic and Charge Transfer Properties of Oligo[8]thiophene and Its Circular,Hooped,and Helical Derivatives  

作　　者：唐珊珊 刘俊渤 陈光 靳瑞发 

机构地区：[1]College of Resource and Environmental Science,Jilin Agricultural University [2]College of Life Sciences,Jilin Agricultural University [3]College of Chemistry and Chemical Engineering,Chifeng University

出　　处：《Chinese Journal of Structural Chemistry》2014年第1期104-114,共11页结构化学（英文）

基　　金：Supported by the National Natural Science Foundation of China(No.21302062);the Science Foundation for Young Teachers of Jilin Agricultural University(No.201219)

摘　　要：The novel linear, circular, hooped, and helical molecules based on oligo[8]thio- phene were theoretically studied for the applications of charge transfer devices. To investigate the influence of topology for oligo[8]thiophene derivatives, the geometry structures, frontier molecular orbital （FMO） energies, charge transport properties, and stability property were predicted by density functional theory methods. The calculated results reported herein show that the oligo[8]thiophene derivative with linear structure has smaller energy gap, and fused oligo[8]thiophene derivative with circular structure has the smallest reorganization energy among the designed molecules. We have also studied the stability properties of the designed molecules, and oligo[8]thiophene derivatives are more stable tharJ the fused oligo[8]thiophene derivatives.The novel linear, circular, hooped, and helical molecules based on oligo[8]thio- phene were theoretically studied for the applications of charge transfer devices. To investigate the influence of topology for oligo[8]thiophene derivatives, the geometry structures, frontier molecular orbital （FMO） energies, charge transport properties, and stability property were predicted by density functional theory methods. The calculated results reported herein show that the oligo[8]thiophene derivative with linear structure has smaller energy gap, and fused oligo[8]thiophene derivative with circular structure has the smallest reorganization energy among the designed molecules. We have also studied the stability properties of the designed molecules, and oligo[8]thiophene derivatives are more stable tharJ the fused oligo[8]thiophene derivatives.

关 键 词：thiophene derivatives electronic property charge transport property stability property.. topology 

分 类 号：O621.13[理学—有机化学]