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The isomerization reactions of the 4-amino-5-methyl-2,4-dihydro- -3 H -1,2,4-triazole-3-thione were studied using the B3LYP and M06-2 x , as well as the CBS-QB3 theoretical methods. The measured energy profiles were com­plemented with kinetic rate constants using the transition state theory (TST). Based on the isomers geometries optimized using the CBS-QB3 method, a natural bond orbital (NBO) analysis shows that the stabilization energies of non-bonding lone-pair orbitals [LP(e)S7] to the s*N2–C3 antibonding orbital inc­rease from isomers 1 to 2 . Moreover, the LP(e)S7 ® s*N2–C3 delocalizations could fairly explain the increase in the occupancies of LP(e)S7 orbitals for iso­mers 1 and 2 ( 2 > 1 ). The studied stabilization energy increases the stability of the ground state structure, and could fairly explain the kinetics of the isomer­ization reactions 1 and 2 ( k 2 > k 1). NBO results also suggest that the kinetics of these processes are controlled by the LP ® σ* resonance energies.

Understanding the isomerization kinetics in the gas phase of a triazole-3-thione derivative: A theoretical approach