DFT Study on the Correlation between Thermodynamical Property and Molecular Structure of Polybromo-p

• 作 者: LIU Hong-Yan YI Zhong-Sheng MO
• 机 构: SchoolofChemicalandBiologicalEngineering,GuangxiKeyLaboratoryofEnvironmentalEngineering
• 出 处: 结构化学
• 发表日期: 2010年2期
• 关键词: 结构参数 分子水平 密度泛函理论 热力学性质 标准生成自由能 定量构效关系 体积模型 热力学参数 polybromo-phenoxathiin thermody
• 基金项目: This work was supported by the Scientific Research Foundation of Guangxi Provincial Education Department （GJKY （2006） No. 26） andthe Research Funds of G-uangxi Key Laboratory of Environmental Engineer

Complete optimization was conducted for 136 polybromo-phenoxathiin congeners(PBPTs) on the B3LYP/6-31G* level with Gaussian 03 program.The structural parameters and thermodynamical parameters of each molecule were obtained under the standard state of 298.