Topology analysis of six phytochemicals through ELF and LOL basins – A DFT study.

Abstract

The topological features such as electron localization function (ELF) and local orbital locator (LOL) helps in analyzing the electron density based functions for identifying bonding interactions via local kinetic energies. The population magnitudes of basin attractor functions located around the atoms of the chosen compounds indicates the nature of the bonding interactions among the atoms with the aid of synaptic basins. The antioxidant activity of these natural biomolecules can be prevailed because of strong and weak covalent interactions. These interactions also play a vital role in the analysis of atomic shell structure, chemical bond classification and charge shift bond verifications.