Using molecular mechanics method and group additive method to estimate the standard enthalpy of organic compounds  

作　　者：王贵昌 潘荫明 李勇军 汪惟为 赵学庄 

机构地区：[1]Department of Chemistry, Nankai University, Tianjin 300071, China

出　　处：《Chinese Science Bulletin》1996年第19期1613-1617,共5页

基　　金：Project supported by the National Natural Science Foundation of China.

摘　　要：It is almost impossible to determine the thermochemical data of all the compounds by experiments. Many methods for estimating the thermochemical data of organics have been proposed in the past 50 years. Benson’s group additivity method which has the advantage of quickness, ease and accuracy is regarded as the most successful one among these empirical methods. Unfortunately, the group values used in Benson’s method are not sufficient, since they come from the experimental thermochemical data and the number of the groups in Benson’s group additivity method depends on the number of the orginc compounds that can be estimated. In this note, the molecular mechanics method is used<正> It is almost impossible to determine the thermochemical data of all the compounds by experiments. Many methods for estimating the thermochemical data of organics have been proposed in the past 50 years. Benson’s group additivity method which has the advantage of quickness, ease and accuracy is regarded as the most successful one among these empirical methods. Unfortunately, the group values used in Benson’s method are not sufficient, since they come from the experimental thermochemical data and the number of the groups in Benson’s group additivity method depends on the number of the orginc compounds that can be estimated. In this note, the molecular mechanics method is used to

关 键 词：MOLECULAR MECHANICS group ADDITIVE METHOD standard enthalpy. 

分 类 号：O621[理学—有机化学]