Sheena Mary, Y. published the artcileUnderstanding reactivity of a triazole derivative and its interaction with graphene and doped/undoped-coronene-a DFT study, Recommanded Product: Coronene, the publication is Journal of Biomolecular Structure and Dynamics (2022), 40(5), 2316-2326, database is CAplus and MEDLINE.
In the present study, 4-[(E)-(2-chorobenzylidene)amino]-3-(2-chlorobenzyl)-1H-1,2,4-triazole-5(4H)-thione (CAC) was characterized by spectroscopic investigations. The complete vibrational assignments of frequencies based on PED anal. was determined by DFT through ¦ØB97X-D method with the level of 6-31g(d) basis and compared with exptl. 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 chem. descriptors are also noted to understand sensing property of CAC mol.-nanoclusters. The anal. of different properties demonstrates enhancement effect which makes it significant in detecting CAC in other products. Mol. 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 chem. parameters was obtained. The anticancer activity of CAC against various inhibitors for different protein targets (4AT9, 6NE5, 5ZBQ, and 3A43) was studied using mol. docking.
Journal of Biomolecular Structure and Dynamics published new progress about 191-07-1. 191-07-1 belongs to catalysis-chemistry, auxiliary class Electronic Materials, name is Coronene, and the molecular formula is C6H12N2O, Recommanded Product: Coronene.
Referemce:
https://courses.lumenlearning.com/boundless-chemistry/chapter/catalysis/,
Catalysis – Wikipedia