Phenyl pentazole, decomposition

Table 2 Calculated data for the decomposition of substituted phenyl pentazoles at the B3LYP level in kcal mol 1...

Table 9 Reaction constants for the decomposition of phenyl-pentazole in different solvents <1958CB2324>...

In almost all experimentally known pentazoles, the pentazole ring is attached to a substituted phenyl ring. Calculations using these well-known pentazoles were used to determine the mechanism of the formation and decomposition of the pentazoles (see Section 6.18.2.1). Here the theoretical data can be compared to experimental data for verification. As the calculated data for the known pentazole derivatives model their characteristics quite well, calculations can also be used to extrapolate the stability of yet unknown pentazole derivatives. The high sensitivity of these compounds makes calculations a fast and safe route for the evaluation of the properties of potential new compounds. 

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