The purpose of this study is to computationally using the Density Functional Theory (DFT) investigate the electronic interactions between methyl substituted Pyridine and sulphuric acid term as ionic liquid. The electronic interactions was achieved by evaluation of the energy decomposition, change in atomic charge, binding energies, quantum theory of atoms-in-molecules, and HOMO-LUMO energy analysis between the substituted pyridine and the sulphuric acid. The ortho-substituted pyridine reveals the orbital interaction energies relative to meta- and para-substituted ionic liquid complex. Conversely, the unsubstituted pyridine ionic liquid complex shows the strongest hydrogen atom binding energies through the atoms-in-molecules (AIM) analysis. While the alkyl group act as electron donor, the interaction with a strong electron withdrawing group (sulphuric acid) completely destabilized the chemistry of substituted pyridine.

Energy and Charge Decomposition of Pyridinium-based Ionic Liguid

LatinXChem

The official archive and repository for all ACS Meetings & Expositions abstracts and select posters or presentations.