Structural analysis and chemical descriptors analysis of 4‐aminopyridine adsorbed on M4 (M = Co, Ni, Cu) clusters: A DFT study
Anushka Pahuja,
Thayalaraj Christopher Jeyakumar,
Francixavier Paularokiadoss
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. … Show more
scite is a Brooklyn-based organization that helps researchers better discover and understand research articles through Smart Citations–citations that display the context of the citation and describe whether the article provides supporting or contrasting evidence. scite is used by students and researchers from around the world and is funded in part by the National Science Foundation and the National Institute on Drug Abuse of the National Institutes of Health.