Short Summary: The AKS group operates at the interface of inorganic synthesis, organometallic chemistry, and sustainable catalysis. The group focuses on the molecular engineering of innovative pincer and N-heterocyclic carbene (NHC) ligands to drive green energy solutions, specifically targeting CO2 utilization, hydrogen storage/transportation via LOHCs, and water oxidation. By bridging rigorous experimental synthesis with DFT-backed mechanistic studies, the lab specializes in exploiting metal-ligand cooperativity and hemilability to develop highly efficient, next-generation catalysts for a cleaner future. The group explores small molecule activation, C-H activation, and functionalization, aiming to develop sustainable chemical processes and renewable energy solutions.
Detailed Research Activities
1. Areas of Expertise & Methodologies
- Synthetic Inorganic Chemistry: Air- and moisture-sensitive synthesis (Schlenk line and glovebox techniques) for isolating complex coordination compounds and organometallic catalysts.
- Metal-Ligand Cooperativity (MLC): Deep understanding of inner- and outer-sphere reaction pathways, specifically harnessing non-covalent interactions like π−π stackings and proton-shuttling mechanism to facilitate hydride and electron transfers.
- Mechanistic Elucidation: Combining in-situ spectroscopic characterization (NMR, FTIR, UV-Vis) with Kinetic and Structure-Activity Relationship (SAR) studies to isolate reaction intermediates and map catalytic cycles.
- Computational Chemistry: Integration of Density Functional Theory (DFT) modeling to complement experimental data, predict steric/electronic properties of catalysts, and computationally validate proposed transition states.
2. Core Research Areas
- Inorganic & Organometallic Chemistry: Molecular design and characterization of novel transition metal complexes, backed by experimental synthesis and computational modeling (DFT).
- Catalysis: Development of sustainable, robust catalytic systems for small molecule activation, environmental remediation, and organic transformations.
- Renewable Energy & Green Chemistry: Design of chemical pathways directly contributing to zero-emission technology, circular carbon economies, and renewable fuel cycles.
3. Specific Research Interests
- Hydrogen Production, Storage, and Transportation: Advancing the efficiency of Liquid Organic Hydrogen Carriers (LOHCs); studying structure-activity relationships in catalysts; specifically looking at β- vs γ-substituent effects to optimize catalyst performance.
- CO2 Capture, Utilization, and Reduction (CCU): Investigating molecularly designed architectures for the selective electrocatalytic or catalytic reduction of carbon dioxide into value-added chemicals.
- Advanced Ligand Design: Engineering sophisticated, phosphine-free ligand architectures, including:
- Protic and Classical N-Heterocyclic Carbenes (NHCs): Exploiting proton-responsive functionalities for multi-electron processes.
- Hemilabile Ligands: Designing dynamic, reversible coordinating groups (e.g., hemilabile pyridine) to accelerate substrate-assisted product release during catalytic cycles.
- Abnormal vs. Normal NHCs: Exploring coordination variations to tune metal center electronics.
- Electrochemical and Microwave-Accelerated Catalysis: Developing alternative methods for carrying out catalysis, e.g., by highly active bis(pincer) complexes for electrochemical water oxidation or by microwave-accelerated N-alkylation and C-N coupling reactions.
- Sustainable Organic Transformations: Designing atom-economical protocols for vital bond-forming reactions (C–C, C–N, and C–O), such as the selective N-alkylation of anilines utilizing primary alcohols.