Research Area:
We are a Computational Chemistry Research Group and we mainly work in the area of Inorganic, Organometallic and Bio-organometallic Chemistry. We are fascinated by the structure and reactivity of unusual molecules and try to understand them by applying state-of-the-art computational techniques. Our recent focus is in the area of design and prediction of environmentally benign main groups systems capable of small molecule activation.
Group 14 Bases
Borthakur, B.; Phukan, A. K. Moving toward Ylide‐Stabilized Carbenes. Chem. Eur. J., 2015, 21, 11603-11609.
Guha, A. K., Phukan, A. K. Theoretical Study on the Effect of Annelation and Carbonylation on the Electronic and Ligand Properties of N-Heterocyclic Silylenes and Germylenes: Carbene Comparisons begin To Break Down. J. Org. Chem., 2014, 79, 3830-3837.
Small Molecule Activation
Bharadwaz, P.; Dewhurst, R. D.; Phukan, A. K. Metal‐Free Activation of Enthalpically Strong Bonds: Unraveling the Potential of Hitherto Unexplored Singlet Carbenes. Adv. Synth. Catal., 2018, 360, 4543-4561.
Ghosh, B., Bharadwaz, P., Sarkar, N., Phukan, A. K. Activation of small molecules by cyclic alkyl amino silylenes (CAASis) and germylenes (CAAGes): a theoretical study. Dalton Trans, 2020, 49, 13760-13772.
Bio Organometallic Chemistry
Gogoi, U.; Guha, A. K.; Phukan, A. K. Tracing the Route to Ammonia: A Theoretical Study on the Possible Pathways for Dinitrogen Reduction with Tripodal Iron Complexes. Chem. Eur. J., 2013,19, 11077-11089.
Borthakur, B., Phukan, A. K. Can carbene decorated [FeFe]-hydrogenase model complexes catalytically produce dihydrogen? An insight from theory. Dalton Trans., 2019, 48, 11298-11307.
Ongoing Research Projects:
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Computational Investigations towards Designing of Main Group and Transition Metal based systems for Dinitrogen Activation, Department of Science and Technology, 2020-2023.
Completed Research Projects:
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Synthesis, Reactivity and Bonding in Metal and Metal-free Borylenes. Department of Science and Technology, 2019-2021.
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Chemistry of Monovalent Group 13 and Divalent Group 14 Bases: A Theoretical Study, Department of Science and Technology, 2017-2020.
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Computational Design of Functional and Structural Mimics of the Active Site of [FeFe]-Hydrogenase, Council of Scientific and Industrial Research, 2017-2020.
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Homocoupling, Heterocoupling and Liberation of Borylene Ligands, Department of Science and Technology, 2016-2018.
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Theoretical Study of some catalysts for Olefin Polymerization and Organometallic Chemical Vapor Depostion (OMCVD), Department of Science and Technology, 2006-2010.