DFT Study on the Thermodynamic Properties of Poly-bromine Carbazole

• 作 者: 徐松 刘辉 柳红霞 杨郭英 王遵尧
• 机 构: SchoolofBiologicalandChemicalEngineering
• 出 处: 结构化学
• 发表日期: 2010年4期
• 关键词: 热力学性质 咔唑 DFT 标准生成自由能 溴 标准生成热 热力学参数 分子结构 poly-bromine carbazole （PBCZs） position
• 基金项目: Supported by the NNSFC （20977046 20737001）, NSF of Zhejiang Province （2008Y507280）

The molecular structures of 135 poly-bromine carbazole (PBCZs) compounds were fully optimized at the B3LYP/6-31G* level, and their thermodynamic properties at 98.15 K, 1.013 ×105 Pa were consequently obtained. Based on our isodesmic reaction, standar