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 grou...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展开更多
基金Project supported by the National Natural Science Foundation of China.
文摘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
