Crystal growth of Piperazine and a dual approach to electron density mapping and bonding insights

Abstract

Multifunctional single crystal of Piperazine were grown successfully by solution growth method. A good crystalline nature of the Piperazine single crystal characterized by UV–Vis, Powder XRD spectrum. A Panoramic study of the titled organic compound has been investigated for the experimental charge density with Density Functional Theory. Quantum Chemical calculations performed using the correlation function of Becke Three Lee Yang Parr for this Piperazine molecule with the basis set of 6311G +  + (d,p). Optimized structural infer have been studied thoroughly via vibrational properties, chemical properties and other parameters. Nature and strength of interaction visualized in Electron Localization Function and Localized Orbital Locator, numerically calculated in (3, − 1) Bond critical points from Topological Analysis by using Bader’s AIM theory. Shared shell interaction and Lone pairs were found in the N–C bonding. This organic compound has a global electrophilicity index of 2.228 eV and it is a soft molecule with good electrophile, analyzed from the Frontier orbital analysis. Possible interaction site was evaluated in the Molecular Electrostatic Potential.