Theoretical studies on heats of formation of chlorinated and fluorinated benzene derivatives

Abstract

The gas-phase heats of formation of a series of chlorobenzenes, fluorobenzenes and chlorofluorobenzenes were calculated by employing the density functional theory and ab initio calculations. Compared with previous theoretical and experimental values, the heats of formation calculated from isodesmic reactions lead to reliable results. The results show that there is a linear relation between the heat of formation and the number of F or Cl atoms. Furthermore, the heats of formation of a number of fluorobenzenes and chlorofluorobenzenes were predicted using similar methods.

Keywords:

• chlorobenzenes
• fluorobenzenes
• chlorofluorobenzenes
• heats of formation

Acknowledgements

This work was supported by 973 Fund, the Ministry of Science and Technology, PR China (Grant No. 2009CB118801)