Reactivity properties and adsorption behavior of a triazole derivative – DFT and MD simulation studies

Abstract Investigation of the local reactive properties, ALIE and Fukui functions of 3-(adamantan-1-yl)-4-phenyl-1-[(4-phenylpiperazin-yl)methyl]-1H-1,2,4-triazole-5(4H)-thione (APMT) are reported using DFT method. The BDE for hydrogen abstraction served us to determine the mechanism of autoxidation is possible for the title molecule. The MD simulations explore the site of interactions with water molecules. The strongest noncovalent interactions occurred between the hydrogen atoms of piperazine and benzene rings. The weakest noncovalent interactions occurred between hydrogen atoms of piperazine and atoms N3 and S1. A significant decrease of density occurs at temperatures higher than 335 K, which is much higher than the temperature critical for the human body. This is an important indicator of stability for eventual practical applications of APMT for pharmaceutical purposes. Different spectroscopic and chemical properties are also investigated.