Characterization of a Redox-responsive Molecular Switch Based on Dibenzo[1,2]dithiine Using DFT

• 来源期刊: 结构化学
• 学科: 化学
• 关键词: 氧化还原反应 分子开关 二苯并 DFT 电子性质 双稳态 电导率 NBO
• 年，卷（期）: 2012,（2）
• 页码范围: 240-244
• 页数: 5页
• 分类号: O621.254|O641.3
• 语种: 英文

摘要

Structural and electronic properties of a bistable redox-responsive molecular switch based on dibenzo[1,2]dithiine （PSBH） were studied using the DFT-B3LYP/6-31G＊ method. The results confirmed that the electrical conductivity of the closed form of considered molecular switch is higher than that of the open form. NBO electric charges on heavy atoms of biphenyl unit revealed that the positive charge on sulfur atoms reinforced, which caused the collapse of disulfide bond.