Research Projects

Research on supramolecular coordination complexes is a comprehensively growing area in crystal engineering, molecular assembly, and supramolecular networks. The design and synthesis of novel metallocalixarene are still one of the major challenges. There are few reports in the literature on heterocalixarene complexes with bioactive pyrimidine bases. It has also been discovered that their structural similarity with classical calixarene with enhanced size and shape selectivity is geared towards molecular recognition, sensing, and host-guest chemistry. Recently, the metal-pyrimidine complexes have opened a new way in catalysis compared to other metal complexes because of their additional interaction beyond the coordination sphere. These additional non-covalent interactions outside the 1st coordination sphere of complexes help to improve stability, activity, and selectivity. To achieve sensitivity and selectivity, it is therefore necessary to consider a combination of electrostatic attraction, hydrogen bonding, hydrophobic effects, and stacking interactions while building the ligand. In continuation with our recent SERB, New Delhi project work (File No. EEQ/2019/000294), this project proposal has been developed based on current issues, research, and our prior study in this area. Herein, we are planning to synthesize metalacyclic complexes with a bioactive pyrimidine molecule as their main chelating ligand. Various properties like supramolecular, topological, and Hirshfeld will be studied to establish their stability in solid as well as in solution state. Various computational approaches will apply, most likely mechanistic study with data analysis and prediction from the regression model, by humans or machines learned to know the reliable suggestion regarding catalyst which defined set of selection criteria (such as cost, activity, selectivity, availability). Finally, the synthesized catalyst is used in various organic reactions such as hydrogenation, C-H activation, and oxidation.