The RBS Group

Department of Chemistry,
3rd floor, Room No: 418-A
IIT Bombay,

Publications :    (Selected list from a total of 171 publications)     For Full List:

  • Shilpa, S.; Kashyap, G.; Sunoj, R. B.   ' Recent Applications of Machine Learning in Molecular Property and Chemical Reaction Outcome Predictions'
    J. Phys. Chem. A, 2023, 127, 8253. (Krishnan Raghavachari Festschrift).     

  • Bhattacharya, T.; Ghosh, S.; Datta, S.; Guin, S.; Ghosh, A.; Sunoj, R. B. .; Maiti, D.   ' Combinatorial Ligand Assisted Simultaneous Control of Axial and Central Chirality in Highly Stereoselective C−H Allylation'
    Angew. Chem., 2023, (Accepted) ..     

  • Singh, S.; Sunoj, R. B.   ' Molecular Machine Learning for Chemical Catalysis: Prospects and Challenges'
    Acc. Chem. Res., 2023, 56, 402.     

  • Ghosh, S.; Changotra, A.; Petrone, D. A.; Isomura, M.; Carreira, E. Sunoj, R. B.   ' The Role of Noncovalent Interactions in Inducing High Enantioselectivity in an Alcohol Reductive Deoxygenation Reaction Involving a Planar Carbocationic Intermediate'
    J. Am. Chem. Soc., 2023, 145, 2884.     

  • Athira, C.; Sreenithya, A.; Sunoj, R. B.   ' Cooperative Asymmetric Dual Catalysis Involving a Chiral N-Heterocyclic Carbene Organocatalyst and Palladium in an Annulation Reaction: Mechanism and Origin of Stereoselectivity'
    ACS Catal., 2023, 13, 1133.     

  • Hoque, A.; Sunoj, R. B.   ' Deep Learning for Enantioselectivity Predictions in Catalytic Asymmetric β-C-H Bond Activation Reactions'
    Digital Discovery 2022, 1, 923.     

  • Singh, S.; Sunoj, R. B.   ' A Transfer Learning Approach for Reaction Discovery in Small Data Situations Using Generative Model'
    iScience, 2022, 25, 104661.     

  • Singh, S.; Sunoj, R. B.   ' A Transfer Learning Protocol for Chemical Catalysis using Recurrent Neural Network Adapted from Natural Language Processing'
    Digital Discovery, 2022, 1, 303.     

  • Das, M.; Sharma, P.; Sunoj, R. B.   ' Machine Learning Studies on Asymmetric Relay Heck Reaction - Potential Avenues for Reaction Development'
    J. Chem. Phys., 2022, 156 , 114303. [Invited article for a special issue on 'Chemical Design by Artificial Intelligence'].     

  • Tribedi, S.; Sunoj, R. B.   ' Molecular Insights on Chirality Transfer from Double Axially Chiral Phosphoric Acid in a Synergistic Enantioselective Intramolecular Amination'
    Chem. Sci., 2022, 13, 1323.     

  • Das, M.;Gogoi, A.; Sunoj, R. B.   ' Molecular Insights on Solvent Effects in Organic Reactions as Obtained through Computational Chemistry Tools'
    J. Org. Chem., 2022, 87, 1630. [Invited 'Synopsis' for a special issue on 'Solvation Effects in Organic Chemistry'].     

  • Unnikrishnan, A.; Sunoj, R. B.   ' Iridium-Catalyzed Regioselective Borylation through C-H Activation and the Origin of Ligand-Dependent Regioselectivity Switching'
    J. Org. Chem., 2021, 86, 15618.     

  • Sunoj, R. B.   ' Coming of Age of Computational Chemistry from a Resilient Past to a Promising Future'
    Israel J. Chem., 2021, (Accepted for Publication). [Invited 'Perspective' for a special issue "Rosarium Philosophorum on Computational Chemistry']     

  • Pareek, M.; Reddi, Y.; Sunoj, R. B.   ' Tale of Breslow Intermediate, a Central Player in N-Heterocyclic Carbene Organocatalysis: Then and Now'
    Chem. Sci., 2021, 12, 7973.     

  • Pareek, M.; Sunoj, R. B.   ' Mechanistic Insights on Rhodium-Catalyzed Enantioselective Allylic Alkylation for Quaternary Stereogenic Centers'
    Chem. Sci., 2021, 12, 2527.     

  • Dangat, Y.; Popli, S.; Sunoj, R. B.    'Unraveling the Importance of Noncovalent Interactions in Asymmetric Hydroformylation Reactions'
    J. Am. Chem. Soc., 2020, 142, 17079.

  • Changotra, A.; Bhaskararao, B.; Hadad, C. M.; Sunoj, R. B.;   ' Insights on Absolute and Relative Stereocontrol in Stereodivergent Cooperative Catalysis'
    J. Am. Chem. Soc., 2020, 142, 9612.     

  • Bag, S.; Surya, K.; Mondal, A.; Jayarajan, R.; Dutta, U.; Porey, S.; Sunoj, R. B. ; Maiti, D.;   ' Palladium-catalyzed meta-C-H allylation of Arenes: A Unique Combination of Pyrimidine-based Template and Hexafluoroisopropanol'
    J. Am. Chem. Soc., 2020, 142, 12453.     

  • Chen, Y.; Singh, S.; Wu, Y.; Wang, Z.; Hao, W.; Verma, P.; Qiao, J. X.; Sunoj, R. B.; ; Yu, J.-Q.   ' Pd-catalyzed gamma-C(sp3)-H Fluorination of Free Amines'
    J. Am. Chem. Soc., 2020, 142, 9966.     

  • Pareek, M.; Sunoj, R. B.   ' Energetics of Dynamic Kinetic Asymmetric Transformation in Suzuki-Miyaura Coupling'
    ACS Catal., 2020, 10, 4349.     

  • Singh, S.; Pareek, M.; Changotra, A.; Banerjee, S.; Bhaskararao, B.; Balamurugan, P ; Sunoj, R. B.  ' A Unified Machine Learning Protocol for Asymmetric Catalysis: A Proof of Concept Demonstration using Asymmetric Hydrogenation'
    Proc. Natl. Aacd. Sci. (USA)., 2020, 117, 1339. (Highlighted in Science, Feb2020 issue, as Editor's choice,     

  • Bhaskararao, B.; Singh, S.; Anand, M.; Verma, P.; Prakash, P.; Cheruvelil, A.; Malakar, S.; Schaefer, H. F.; Sunoj, R. B.  ' Is Silver a Mere Oxidant in Palladium Catalyzed C-H Bond Activation Reactions?'
    Chem. Sci., 2020, 11, 208.     

  • Sreenithya, A.; Hadad, C. M.; Sunoj, R. B.   ' Hypercoordinate Iodine for Catalytic Asymmetric Diamination of Styrene: Insights into Mechanism, Role of Solvent, and Stereoinduction'
    Chem. Sci., 2019, 10, 7082.     

  • Reddi, Y.; Tsai, C, -C.,; Avila, C.; Toste, D, F., Sunoj, R. B.;   ' Harnessing Noncovalent Interactions in Dual Catalytic Enantioselective Heck-Matsuda Arylation'
    J. Am. Chem. Soc., 2019, 141, 998.     

  • Unnikrishnan, A.; Sunoj, R. B.;   ' Insights into the Role of Noncovalent Interactions in Distal Functionalization of Aryl C(sp2)–H Bond '
    Chem. Sci., 2019, 10, 3826.     

  • Bhaskararao, B.; Sunoj, R. B.   'Two Chiral Catalysts in Action: Insights on Cooperativity and Stereoselectivity in Proline and Cinchona-Thiourea Dual Organocatalysis' '
    Chem. Sci., 2018, 9, 8738.     

  • Tribedi, S.; Hadad, C. M.; Sunoj, R. B.   ' Origin of Stereoselectivity in the Amination of Alcohols using Cooperative Asymmetric Dual Catalysis Involving Chiral Counterion'
    Chem. Sci., 2018, 9, 6126.     

  • Maji, A., Reddi, Y.; Sunoj, R. B.; Maiti, D.   ' Mechanistic Insights on Orthogonal Selectivity in Heterocycle Synthesis'
    ACS Catal., 2018, 8, 10111.     

  • Banerjee, S.; Sreenithya, A.; Sunoj, R. B.   ' Machine Learning for Predicting Product Distributions in Catalytic Regioselective Reactions'
    Phys. Chem. Chem. Phys., 2018, 20 ,18311.     

  • Kisan, H.; Sunoj, R. B.   ' Insights on the Origin of Regiodivergence in the Parallel Kinetic Resolution of rac-Aziridines using a Chiral Lanthanum-Yttrium Bimetallic Catalyst'
    ACS Catal., 2018, 8, 7633.     

  • Liu, Z.; Patel, C.; Sunoj, R. B.; Harvey, J.   ' Mechanism and Reactivity in the Morita-Baylis-Hillman Reaction: The Challenges of Accurate Computations '
    Phys. Chem. Chem. Phys., 2017, 19, 30647.

  • Bhaskararao, B.; Sunoj, R. B.;   ' Asymmetric Dual Chiral Catalysis using Iridium-Phosphoramidites and Diarylprolinol Silyl Ethers: Insights on Stereodivergence '
    ACS Catal., 2017, 7, 6675.

  • Singh, S.; Surya, K.; Sunoj, R. B.   ' Aliphatic C(sp3)-H Bond Activation Using Nickel Catalysis: Mechanistic Insights on Regioselective Arylation'
    J. Org. Chem., 2017, 82, 9619.     

  • Sreenithya, A.; Patel, C.; Hadad, C. M. Sunoj, R. B.   ' Hypercoordinate Iodine Catalysts in Enantioselective Transformation: The Role of Catalyst Folding in Stereoselectivity'
    ACS Catal., 2017, 7, 4189.     

  • Changotra, A.; Das, S.; Sunoj, R. B.   ' Reversing Enantioselectivity using Noncovalent Interactions in Asymmetric Dearomatization of β-Naphthols: The Power of 3,3' Substituents in Chiral Phosphoric Acid Catalysts'
    Org. Lett., 2017, 19, 2354.     

  • Avila, C.; Patel, J.; Reddi, Y.; Saito, M.; Nelson, H.; Shunatona, M.; Sigman, M.; Sunoj, R. B.; Toste, F. D.   ' Enantioselective Heck-Matsuda Arylations via Chiral Anion Phase Transfer of Aryl Diazonium Salts'
    Angew. Chemie. Int. Ed., 2017, 56, 5806.     

  • Kumarasamy, E.; Raghunathan, R.; Kandappa, S.; Sreenithya, A.; Jockusch, S.; Sunoj, R. B.; Sivaguru, J.   'Transposed Paternò-Büchi Reaction'
    J. Am. Chem. Soc., 2017, 139, 655.     

  • Reddi, Y.; Sunoj, R. B.;   ' Origin of Stereoselectivity in Cooperative Asymmetric Catalysis Involving N-Heterocylic Carbenes and Lewis Acids toward the Synthesis of Spirooxindole Lactone'
    ACS Catal., 2017, 7, 530.     

  • Sreenithya, A.; Surya, K. Sunoj, R. B.;   ' Hypercoordinate Iodine(III) Promoted Reactions and Catalysis: An Update on Current Mechanistic Understanding'
    WIRES: Computational Molecular Science, 2017 , (Accepted for publication).     

  • Sunoj, R. B.   ' Transition State Models for Understanding the Origin of Chiral Induction in Asymmetric Catalysis'
    Acc. Chem. Res., 2016, 49, 1019.

  • Pareek, M.; Sunoj, R. B.;   ' Cooperative Asymmetric Catalysis by N-Heterocyclic Carbenes and Brønsted Acid in a γ-Lactam Formation: Insights on Mechanism and Stereoselectivity'
    ACS Catal., 2016, 6, 3118.     

  • Anand, M.; Sunoj, R. B.; Schaefer, H. F.   ' Palladium–Silver Cooperativity in an Aryl Amination Reaction through C-H Functionalization '
    ACS Catal., 2016, 6, 696.     

  • Bhaskararao, B.; Sunoj, R. B.;   ' Origin of Stereodivergence in Cooperative Asymmetric Catalysis with Simultaneous Involvement of Two Chiral Catalysts '
    J. Am. Chem. Soc., 2015, 137, 15712.     

  • Reddi, Y.; Sunoj, R. B.;   ' Mechanistic Studies on Stereoselective Organocatalytic Direct β-C−H Activation in an Aliphatic Chain by Chiral N-Heterocyclic Carbenes '
    ACS Catalysis, 2015, 5, 5794.     

  • Reddi, Y.; Sunoj, R. B.;   ' Asymmetric Dual-Catalytic Cascade by Chiral N-Heterocyclic Carbene and Quinuclidine: Mechanism and Origin of Enantioselectivity in Benzofuranone Formation '
    ACS Catalysis, 2015, 5, 1596.     

  • Jindal, G.; Kisan, H. K.; Sunoj, R. B.;   ' Mechanistic Insights on Cooperative Catalysis through Computational Quantum Chemical Methods '
    ACS Catalysis, 2015, 5, 480.     

  • Jindal, G.; Sunoj, R. B.;   ' Importance of Ligand Exchanges in Pd(II)-Brønsted Acid Cooperative Catalytic Approach to Spirocyclic Rings '
    J. Am. Chem. Soc., 2014, 136, 15998.     

  • Jindal, G.; Sunoj, R. B.;   ' Mechanistic Insights on Cooperative Asymmetric Multi-Catalysis using Chiral Counterions'
    J. Org. Chem., 2014, 79, 7600.     

  • Anand, M.; Sunoj, R. B.; Schaefer, H. F.  'Non-Innocent Additives in a Palladium(II)-Catalyzed C-H Bond Activation Reaction: Insights into Multi-Metallic Active Catalysts'
    J. Am. Chem. Soc., 2014, 136, 5535.(communication)     

  • Jindal, G.; Sunoj, R. B.  'Axially Chiral Imidodiphosphoric Acid Catalyzed Asymmetric Sulfoxidation Reaction: Insights on Asymmetric Induction'
    Angew. Chemie., Int. Ed., 2014, 53, 4432.     

  • Sunoj, R. B. , Anand, M.  'Microsolvated Transition State Models for Improved Insights on Chemical Properties and Reaction Mechanisms'
    Phys. Chem. Chem. Phys., 2012, 14, 12715.     

  • Shinisha, C. B.; Sunoj, R. B.  'Transition State Models for Probing Stereoinduction in Evans Chiral Auxiliary-Based Asymmetric Aldol Reactions'
    J. Am. Chem. Soc.,2010, 132, 12315.     

  • Sharma, A. K.; Sunoj, R. B.  'Enamine versus Oxazolidinone: What Controls Stereoselectivity in Proline-Catalyzed Asymmetric Aldol Reactions?'
    Angew. Chemie. Int. Ed.,2010, 49, 6373.     

  • Roy, D.; Sunoj, R. B.   'Water-Catalysis in Morita-Baylis-Hillman Reaction: A Mechanistic Perspective'
    Chem. Eur. J.,2008, 14, 10530.     

  • Shinisha, C. B.; Sunoj, R. B.  'Bicyclic Proline Analogues as Organocatalysts for Stereoselective Aldol Reactions: An In-Silico Density Functional Theory Study'
    Org. Biomol. Chem., 2007, 5, 1287.     

  • Book Chapters and Reviews :    (Invited)

  • Sunoj, R. B.   'Covalent Activations: Rationalizing Reactivity and Selectivity in Iminium- and Enamine-Catalyzed Reactions’ in Comprehensive Enantioselective Organocatalysis: Catalysis, Reactions, and Applications. Dalko (Ed.,), Wiley-VCH'

  • Sunoj, R. B.   'Theoretical Aspects of Organoselenium Chemistry’ in ‘Patai’s Chemistry of Functional Groups: Organic Selenium and Tellurium Compounds, Volume 3, John Wiley&Sons, UK.'

  • Sunoj, R. B.   'Proline-Derived Organocatalysis: A Paradigm for Synergism between Theory and Experiments'
    Wiley Interdisciplinary Reviews: Computational Molecular Science,2011, 1, 920.     

  • Singh, H. B.; Mukherjee, A.; Zade, S.; Sunoj, R. B.   'Organoselenium Chemistry: Role of Intramolecular Interactions'
    Chem. Rev.,2010, 110, 4357.     

  • Shinisha, C. B.; Janardanan, D.; Sunoj, R. B.   'Design of Catalysts for Aymmetric Organic Reactions through Density Functional Calculations’ in ‘Challenges and Advances in Computational Chemistry and Physics’ Editor Jerzy Leszczynski, Springer Science'