Theoretical calculations of thermodynamic properties of chlorotetrazoles and nitrotetrazoles

Abstract Ab initio molecular orbital method was performed to calculate the enthalpies, heat capacities and entropies of chlorotetrazoles and nitrotetrazoles in the temperature range 100 −1000K. A scaling factor(0.90) for frequencies at HF/6-31G∗ level are proposed based on comparison of the calculated and the experimental thermodynamic data of 2H-tetrazole. The results show that chlorotetrazoles and nitrotetrazoles have similar thermodynamic properties respectively. Finally the heat capacity-temperature dependence in the form (a+bT+cT2) are presented by fitting the calculated heat capacity results.