Study of the thermodynamic properties for polychlorinated 5,10-dihydrophenarsazine

摘要：

　　136 polychlorinated 5,10-dihydrophenarsazine (PCPhZ) in the ideal gas state at 298.15 K and 101.3 kPa have been calculated at the B3LYP/6-31G* level using Gaussian 03 program,and thcir thermodynamic parameters were obtained.The isodesmic reactions were designed to calculate standard enthalpy of formation (△fHθ) and standard free energy of formation (△fGθ) of PCPhZ congeners.The relations of these thermodynamic parameters with the number and position of Cl atom substitution (Npcs) were discussed,and it was found that there exist high correlation between thermodynamic parameters (heat capacity at constant volume (Cvθ),entropy (Sθ),△fHθ and △rGθ) and Npcs.On the basis of the relative magnitude of their △fGθ,the order of relative stability of PCPhZ congeners was theoretically proposed.

关键词： polychlorinated 5,10-dihydrophenarsazine method of position of Cl atom substitution DFT method thermodynamic property relative stability

作者: Hongxia Liu Hui Liu

作者单位: College of Biological, Chemical Science and Engineering,Jiaxing University Zhejiang Jiaxing, P.R.China

会议类型: 国际会议

会议名称: 2012 International Conference on Electrical Insulating Materials and Electrical Engineering(EIMEE2012)(2012年电绝缘材料和电气工程国际会议)

会议地点: 沈阳

会议语种:英文

页码: 42-47

在线出版日期: 2012-05-25（万方平台首次上网日期，不代表论文的发表时间）