Structural analysis and chemical descriptors analysis of 4-aminopyridine adsorbed on M4 (M = Co, Ni, Cu) clusters: A DFT study

Abstract

The geometrical properties of 4-Aminopyridine and the transition metal clusters M4 (M = Co, Ni and Cu) adsorbed 4-Aminopyridine were examined using DFT/B3LYP/6-31G*/LANL2DZ. The reactivity descriptors were thoroughly examined to determine which cluster had the best biological potential for adsorption. This molecule's bioactivity may be predicted using wavefunction-dependent qualities such as the ones found in research such as the ones conducted using algorithms such as ALIEE, LOLE, LIE, ELF, RDG, and the NCI. The molecule has relevant adsorption energy on the surface of the metal clusters M4 (M = Co, Ni, and Cu).