Computational Modelling of Non-Covalent Interactions

Herein, we apply state-of-the-art computational chemistry approaches to investigate non-covalent interactions, ranging from weak hydrogen bonds to π-stacking, σ-hole interactions, and even metal-ligand bonds. These methods include, but are not limited to, Density Functional Theory (DFT), Hirshfeld surfaces (HSs), atoms-in-molecules (AIM), non-covalent interaction (NCI) analysis, and natural bond orbital (NBO) analysis.

Heterocyclic Organic Molecules: Structures and Reactivity

The project comprises three stages: synthesizing the ligands, understanding their structural features, and exploring their chemical reactivity using X-ray crystallography and computational modeling.