Charge Transport Properties of Tetrabenz[a,c,h,jl-anthracene Derivatives

• 作者: CHEN Zi-Ran LI Quan YU Wen-Hao
• 来源期刊: 结构化学
• 学科: 化学
• 关键词: 衍生物 传输性质 电荷 电子传输材料 Marcus理论 分子理论 蒽 传输能力
• 年，卷（期）: 2012,（6）
• 页码范围: 851-856
• 页数: 6页
• 分类号: O636.1|TN304.2
• 语种: 英文

摘要

Charge transport properties of F, OH, OCH3, SH and SCH3-substituted tetra- benz[a,c,h,j]- anthracene derivative molecules have been investigated theoretically at the B3LYP/6-31G＊＊ level using Marcus theory. The results showed that at 300 K, the hole or electron transport capability of F or SH-substituted molecules was better obviously than that of OH or OCH3-substituted molecules, The electron transport capability of SCH3-substituted and F or SH-substituted molecules was superior to their hole transport capability, respectively. F, SH or SCH3-substituted tetrabenz[a,c,h,j]-anthracene derivative molecules can be used as electron transport materials.