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1. Bio-inspired homogeneous catalytic reactions

Biological catalysts such as metalloenzymes consists primarily of earth abundant transition metals like Fe, Cu etc. and carry out a variety of reactions which are still challenging on an industrial scale. We try to understand how these mechanisms take place in nature to provide insights for future development of novel man-made catalytic systems with high selectivity and specificity. 

Related publications:

(1) Computational Mechanistic Insights into Non-noble Metal Catalysed CO2 Conversion

Lisa Roy, Bhaskar Mondal and Shengfa Ye*, Dalton Trans. 2020, 49, 16608

(2) Computational Investigation of the Mechanism of FLP Catalyzed H2 Activation and Lewis Base Assisted Proton


Munia Sultana, Ankan Paul and Lisa Roy*, ChemistrySelect 2020, 5, 13397

(3) Computational Mechanistic Insights on Homogeneous Water Oxidation Versus Catalyst Deactivation: A Case Study with Mononuclear Nickel and Copper Complexes

Ajeet Kumar Singh and Lisa Roy, Eur. J. Inorg. Chem. 2023, 26, e202300412 

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Related publications:

(1) Theoretical Insights into the Nature of Oxidant and Mechanism in the Regioselective Syn-dihydroxylation of an Alkene with a Rieske oxygenase inspired Iron Catalyst

Lisa Roy*. ChemCatChem 2018, 7, 3863

(2) Theoretical Identification of the Factors Governing the Reactivity of C‐H Bond Activation by Non‐Heme Iron(IV)‐Oxo Complexes

Lisa Roy*. ChemPlusChem 2019, 84, 893

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3Non-covalent interaction assisted catalysis

Non-covalent interactions like π-π interaction, hydrogen bonding, C-H-π interactions, O-H-X interactions, synergistic hydrogen bonding and π conjugation are important physical properties which guide catalysis in small molecules, self-assembly of supramolecules, helical aggregations etc. We utilize theoretical analysis to identify them in potential candidates and predict new reaction mechanisms. Our in-silico studies are relevant in the fields of asymmetric synthesis, electrochemical synthesis and photo-redox catalysis etc. 

2. Small molecule activation

Small molecules play impactful roles in various metabolic
processes, biogeochemical cycles, etc. The a
ctivation of these small molecules are therefore fascinating scientific challenges and massive efforts are devoted to administer their chemistry and transform them into high-valued chemicals and fuels. With the help of in-depth computational studies, we try to understand what are the factors that control the rate-determining step of these transformations and how our theoretically obtained insights could be translated into development of newer efficient catalysts. 

Related publications:

(1) Alcohols as Fluoroalkyl Synthons: Ni‐catalyzed Dehydrogenative Approach to Access Polyfluoroalkyl Bis‐indoles

V. Arun, Lisa Roy* and Suman De Sarkar*, Chem. Eur. J. 2020, 26, 16649 – 16654

(2)Trifluoroethanol as a Unique Additive for the Chemoselective Electrooxidation of Enamines to Access Unsymmetrically Substituted NH-Pyrroles

Mrinmay Baidya, Debabrata Maiti, Lisa Roy*, Suman De Sarkar*, Angew. Chem. Int. Ed., 2021, 61, e202111679

(3) Photoinduced Electron Donor-Acceptor Complex-mediated Radical Cascade Involving N-(acyloxy)phthalimides: Synthesis of Tetrahydroquinolines

Sudhir Kumar Hota,‡ Satya Prakash Panda,‡ Sanju Das, Sanat Kumar Mahapatra, Lisa Roy*, Suman De Sarkar*, and Sandip Murarka*, J. Org. Chem. 2023, 88, 2543–2549 (‡ These authors contributed equally)

(4) Structurally Divergent Enantioselective Synthesis of Benzofuran Fused Azocine Derivatives and Spiro-Cyclopentanone Benzofurans Enabled by Sequential Catalysis

Rupkumar Khuntia, Sanat Kumar Mahapatra, Lisa Roy and Subhas Chandra Pan*, Chem. Sci. 2023,14, 10768-10776

(5) A General Electron Donor–Acceptor Photoactivation Platform of Diaryliodonium Reagents: Arylation of Heterocycles

Prahallad Meher, Satya Prakash Panda,‡ Sanat Kumar Mahapatra,‡ Karan Ramdas Thombare, Lisa Roy* and Sandip Murarka*, Org. Lett. 2023, 25, 8290–8295 (‡ These authors contributed equally)

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