Theoretical Investigation on Charge Transfer Properties of 1,3,5-Tripyrrolebenzene (TPB) and its Derivatives with Electron-withdrawing Substituents

Croatica Chemica Acta

Hu, Yong¹  Chaitanya, Kadali¹  Yin, Jun¹  Ju, Xue-Hai¹ 

[1] Key Laboratory of Soft Chemistry and Functional Materials of MOE, School of Chemical Engineering, Nanjing University of Science and Technology, Nanjing 210094, P. R. China

关键词: 1;    3;    5-tripyrrolebenzene (TPB) and its derivatives;    fluorination and cyanation;    DFT;    Marcus-Hush theory;    organic semiconductor;    charge...;   

DOI  :  

学科分类：化学（综合）

来源: Croatica Chemica Acta

【 摘 要 】

The electronic structures and charge transport properties of 1,3,5-tripyrrolebenzene (TPB) and its substituted derivatives with –F and –CN groups have been investigated by DFT calculations in combination with the Marcus hopping...

【 授权许可】

Unknown