Abstract
In this work, Density Functional Theory (DFT) and Quantum theory of atoms-in-molecules (QTAIM) were employed to help determine nature of binding the model graphene hydrocarbon sumanene (SME) and 3-methyl1H-imidazole-2-thione (methimazole) (MZE) which is an anti-thyroid drug. Metrics on binding energies for different molecular configurations help both identify the thermodynamics and structure; illustrations visualize the non-covalent interactions between MZE and SME that might be relevant to both drug delivery and molecular recognition. MZE binds to the concave side of SME and stronger than other configurations tested herein. The importance of the electrostatic component was emphasized by means of molecular orbital, molecular electrostatic potential (MEP) and charge analysis. Simulation of the Ultra-Violet (UV) spectra was performed in vacuum and aqueous phase to check whether the binding of MZE to SME could be tracked and monitored.