Understanding reactivity of a triazole derivative and its interaction with graphene and doped/undoped-coronene—a DFT study

In the present study, 4-[(<i>E</i>)-(2-chorobenzylidene)amino]-3-(2-chlorobenzyl)-1<i>H</i>-1,2,4-triazole-5(4<i>H</i>)-thione (CAC) was characterized by spectroscopic investigations. The complete vibrational assignments of frequencies based on PED analysis was determined by DFT through <i>ω</i>B97X-D method with the level of 6-31g(d) basis and compared with experimental values. Recently nanocluster based drug delivery systems have become the most skilful to study. Interaction mechanism of CAC over coronene (G), doped CAC-G-X (X = B/N/P) and with graphene were investigated. Variations in chemical descriptors are also noted to understand sensing property of CAC molecule-nanoclusters. The analysis of different properties demonstrates enhancement effect which makes it significant in detecting CAC in other products. Molecular electrostatic potential energy surface was employed to investigate the most reactive sites. Besides to gain better insight on structural features, HOMO-LUMO band gap energy and other chemical parameters was obtained. The anticancer activity of CAC against various inhibitors for different protein targets (4AT9, 6NE5, 5ZBQ, and 3A43) was studied using molecular docking. Communicated by Ramaswamy H. Sarma