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Antiradical Activity of Selected Triazole

In the present study the B3LYP-D3/6-311G++(d, p) model is used to evaluate radical scavenging potency of selected triazole. Reaction enthalpies related to the scavenging mechanisms of the investigated species were calculated in methanol and benzene. Sequential proton loss electron transfer is a preferred reaction pathway in benzene. There is competition between that mechanism and hydrogen atom transfer in methanol.

1, 2, 4-triazole-3-thione ; DFT ; HAT ; SET-PT ; SPLET ; B3LYP-D3

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