| Abstract: | Calculations with both DFT‐B3LYP and semiempirical quantum chemical PM3 methods are carried out on a series of tetrazole derivatives and their metal salts to investigate the relationship between the relative order of impact sensitivity and activation energy of thermal decomposition. The results show that the relative order of sensitivity for the titled compounds can be predicted by examining the activation energy for breaking down of tetrazole ring. © 2000 John Wiley & Sons, Inc. Int J Quant Chem 79: 350–357, 2000 |
