Abstract
Interaction between biologically active compounds and metal clusters are of immense theoretical and experimental interest due to its wide range of applications including drug delivery. We conducted a comprehensive analysis of the electronic characteristics of pyrrole interacting with metal atoms by combining DFT simulations with a literature review. Adsorption behavior of pyrrole (PYR) functionalized bimetallic clusters (PYR-Ag-x-M-y (x = 4/5, y = 2/1 and M = Au/Ni/Cu) is reported in the present study. In Ag-4 and Ag-5 systems, AgAu-PYR and AgNi-PYR systems have highest interaction energies. Mulliken charges and HOMO-LUMO energy can be utilized to determine the stability of molecule-metal interactions as well as the reactivity of PYR after they have interacted with metals. Study of noncovalent interactions indicates better interaction is between Ag-4-Ni-2 and PYR. It is found that electrons are localized over the PYR residue in the cluster.