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INDIAN INSTITUTE OF TECHNOLOGY PALAKKAD
Nila Campus, Kanjikode, Palakkad, Kerala - 678623
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Dr. Rositha Kuniyil
Assistant Professor
Chemistry
rosithak@iitpkd.ac.in
Research Area: computational chemistry, photocatalysis, insilico catalyst design, small molecule activation, asymmetric catalysis and design of artificial metalloenzymes
View Website
CV-Rositha.pdf (674.99 KB)
  • Biosketch

    Assistant Professor - IIT Palakkad : June 2021 - Present

    Research Experience

    University of Pittsburgh, USA (Advisor: Prof. Peng Liu) : Nov. 2020 - June 2021

    Georg-August Universität Göttingen, Germany (Advisor: Prof. Lutz Ackermann) : June 2018 - Oct. 2020 

    Education

    PhD - Institut Català d'Investigació Química (ICIQ), Barcelona Institute of Science and Technology (BIST), Spain (Advisor: Prof. Feliu Maseras) : 2013 - 2017

    EU-COST International Shortstay - Heriot-Watt University, Scotland, UK (Advisor: Prof. Stuart Macgregor) : 2015

    MSc in Chemistry - IIT Bombay, India (Advisor: Prof. R. B. Sunoj) : 2011 - 2013

  • Research

    Mechanistic understanding of the catalytic reaction has been an important and active field of research in computational organic chemistry. The quantum mechanical understanding of  catalytic reactions enable us to design new catalyst and predict new reaction mechanisms. Currently, in silico catalyst design is of great interest in generating the key structural motifs in highly demanding natural products and pharmacophores. We employ state of the art computational techniques of quantum mechanics and molecular mechanics to gather an electronic level understanding of the inherent mechanistic details of various reactions ranging from small molecule activation, asymmetric catalysis, bio mimetic reactions, C-H activation, etc. These findings will drive our way to design novel organo- and transition metal catalytic systems and artificial metalloenzymes, which aligns with our environmentally benign and economically attractive research motto for the generation of molecules of our interest.

  • Teaching

    CY5015 - Atomic and Molecular Structure (2021, 2022)

    CY1140 - BTech Chemistry Lab

    CY1021 - Theoretical and Inorganic Chemistry

    CY1040 - BTech Chemistry Lab

    CY1040 - Basic Chemistry for Engineers (2022)

  • Research Group

    Abra Mathew - PhD ( MSc from MG University)

    Krishnapriya A. U - PhD (MSc from Central University Tamilnadu)  

    Munaifa Arif - MSc Project Student (CUSAT)

    Mis Ab V. P - Internship Student (IIT Palakkad)

    Alumni

    Majma K - Summer Intern (IISER - TVM)

    Jibin Thomas - Summer Intern (IISER - TVM)

    Nikhil Mondal - MSc Student (IIT Palakkad)

    Sujoy Kumar Sarkar - MSc Student (IIT Palakkad)

    Basila Hassan - MSc Project Student (Farook College)

    Aleena Raihan - MSc Project Student (Farook College)

    Vidya Viswanath - MSc Project Student (MG University)

    Athul S. B - Research Assistant (IISER-TVM)

  • Additional Information
    Title
    Publications
    Description

    1. Sil, S.; Bhaskaran, A. S.; Chakraborty, S.; Singh, B.; Kuniyil, R.*; Mandal, S. K*. ‘’Reduced-Phenalenyl-Based Molecule as a Super Electron Donor for Radical-Mediated C–N Coupling Catalysis at Room Temperature’’ J. Am. Chem. Soc. 2022, DOI: https://doi.org/10.1021/jacs.2c09225

    2. Trammel G. R.; Kuniyil, R.; Crook. P. F.; Liu. P.; Brown, M. K. ‘’Nickel-Catalyzed Dearomative Arylboration of Indoles: Regioselective Synthesis of C2-and C3-Borylated Indolines’’ J. Am. Chem. Soc. 2021, 143, 16502-16511 

    3. Zhang, S. K; Vecchio, A. D.; Kuniyil, R.; Messinis, A. M.; Lin, Z.; Ackermann, L. "Electrocatalytic C–H phosphorylation through nickel (III/IV/II) catalysis" Chem. 2021, 7, 1379-1392

    4. Shen, Z.; Maksso, I.; Kuniyil, R.; Rogge, T.; Ackermann, L. "Rhodaelectro-catalyzed chemo-divergent C–H activations with alkylidene cyclopropanes for selective cyclopropylations" Chem. Commun. 2021, 57, 3668-3671

    5. Liu, J. B.; Wang, X.; Messinis, A. M.; Liu, X. J.; Kuniyil, R.; Chen, D. Z.; Ackermann, L. "Understanding the unique reactivity patterns of nickel/JoSPOphos manifold in the nickel-catalyzed enantioselective C–H cyclization of imidazoles" Chem. Sci. 2021 12, 718-729

    6. Wang, W.; Wu, J.; Kuniyil, R.; Lima, R. N.; Ackermann, L. "Peptide Late-Stage Diversifications by Rhodium-Catalyzed Tryptophan C7 Amidation" Chem. 2020, 6, 3428-3439

    7. Yang, L.; Jei, B. B.; Scheremetjew, A.; Kuniyil, R.; Ackermann, L. "Electrochemical B–H Nitrogenation: Access to Amino Acid and BODIPY-Labeled nido-Carboranes" Angew. Chem. Int. Ed. 2020, 60, 1482-1487 

    8. Choi, I.; Müller, V.; Wang, Y.; Xue, K.; Kuniyil, R.; Andreas, L. B.; Karius, V.; Alauzun, J. G.; Ackermann, L. "Recyclable Ruthenium Catalyst for Distal meta-C–H Activation" Chem. Eur. J. 2020, 26, 15290

    9. Rogge, T.; Oliveira, J.; Kuniyil, R.; Hu, L.; Ackermann, L. "Reactivity-Controlling Factors in Carboxylate-Assisted C–H Activation under 4d and 3d Transition Metal Catalysis" ACS Catal. 2020, 10, 10551-10558

    10. Korvorapun, K.; Struwe, J.; Kuniyil, R.; Zangarelli, A.; Casnati, A.; Waeterschoot, M.; Ackermann, L. "Photo-Induced Ruthenium-Catalyzed C–H Arylations at Room Temperature" Angew. Chem. Int. Ed. 2020, 59, 18103-18109

    11. Bu, Q.;* Kuniyil, R.;* Zhigao, S.; Gońka, E.; Ackermann, L. "Insights into Ruthenium(II/IV)-Catalyzed Distal C–H Oxygenation by Weak Coordination" Chem. Eur. J. 2020, 26, 16450 (*contributed equally)

    12. Yang, L.; Steinbock, R.; Scheremetjew, A.; Kuniyil, R.; Finger, L. H.; Messinis, A.; Ackermann, L. "Aza-Ruthena(II)-Bicyclo-[3.2.0]-Heptadiene: Key Intermediate for Ruthenaelectro(II/III/I)-Catalyzed Alkyne Annulations" Angew. Chem. Int. Ed. 2020, 59, 11130-11135

    13. Liang, Y.-F.; Yang, L.; Jei, B. B.; Kuniyil, R.; Ackermann, L. "Regioselective B(3,4)–H Arylation of o-Carboranes by Weak Amide Coordination at Room Temperature" Chem. Sci. 2020, 11, 10764-10769

    14. Zhu, C.; Kuniyil, R.; Jei, B. B.; Ackermann, L. "Domino C–H Activation/Directing Group Migration/Alkyne Annulation: Unique Selectivity by d6-Cobalt(III) Catalysts" ACS Catal. 2020, 10, 4444-4450

    15. Massignan, L.; Tan, X.; Meyer, T. H.; Kuniyil, R.; Messinis, A. M.; Ackermann, L. "C−H Oxygenation Reactions Enabled by Dual Catalysis with Electrogenerated Hypervalent Iodine Species and Ruthenium Complexes" Angew. Chem. Int. Ed. 2020, 59, 3184-3189

    16. Korvorapun, K.; Kuniyil, R.; Ackermann, L. "Late-Stage Diversification by Selectivity Switch in meta-C–H Activation: Evidence for Singlet Stabilization" ACS Catal. 2020, 10, 435-440

    17. Xu, Z.; Huang, Z.; Li, Y.; Kuniyil, R.; Zhang, C.; Ackermann, L.; Ruan, Z. "Catalyst-Free, Direct Electrochemical Synthesis of Annulated Medium-Sized Lactams through C‒C Bond Cleavage" Green Chem. 2020, 22, 1099-1104

    18. Gońka, E.; Yang, L.; Steinbock, R; Pescaioli, F.; Kuniyil, R.; Ackermann, L. "π-Extended Polyaromatic Hydrocarbons by Sustainable Alkyne Annulations through Double C–H/N–H Activation" Chem. Eur. J. 2019, 25, 16246-16250

    19. Kong, W.-J.; Finger, L. H.; Messinis, A. M.; Kuniyil, R.; Oliveira, J. C. A.; Ackermann, L. "Flow Rhodaelectro-Catalyzed Alkyne Annulations by Versatile C−H Activation: Mechanistic Support for Rhodium(III/IV)" J. Am. Chem. Soc. 2019, 141, 17198-17206

    20. Virelli, M.; Wang, W.; Kuniyil, R.; Wu, J.; Zanoni, G.; Fernandez, A.; Scott, J.; Vendrel, M.; Ackermann, L. "BODIPY-Labeled Cyclobutanes by Secondary C(sp3)─H Arylations for Live-Cell Imaging" Chem. Eur. J. 2019, 25, 12712-12718

    21. Zhu, C.; Kuniyil, R.; Ackermann, L.; "Manganese(I)-Catalyzed C–H Activation/Diels-Alder/retro-Diels-Alder Domino Alkyne Annulation by Transformable Pyridines" Angew. Chem. Int. Ed. 2019, 58, 5338-5342

    22. Lorion, M. M.; Kaplaneris, N.; Son, J.; Kuniyil, R.; Ackermann, L. "Late-Stage Peptide Diversification by Cobalt-Catalyzed C–H Activation: Sequential Multicatalysis for Stapled Peptides" Angew. Chem. Int. Ed. 2019, 58, 1684-1702

    23. Dias, G. G.; Rogge, T.; Kuniyil, R.; Jacob, C.; Menna-Barreto, R. F. S.; da Silva Júnior, E. N.; Ackermann, L. "Ruthenium-catalyzed C–H oxygenation of quinones by weak O-coordination for potent trypanocidal agents" Chem. Commun. 2018, 54, 12840-12843

    24. Simonetti, M.; Kuniyil, R.; Macgregor, S.; Larrosa, I. "Benzoate cyclometalation enables oxidative addition of haloarenes at a Ru (II) center" J. Am. Chem. Soc, 2018, 140, 11836-11847

    25. Guo, W.; Kuniyil, R.; Gómez, J. E.; Maseras, F.; Kleij, A. W. A "Domino Process toward Functionally Dense Quaternary Carbons through Pd-Catalyzed Decarboxylative C(sp3)–C(sp3) Bond Formation" J. Am. Chem. Soc. 2018, 140, 3981-3987 (front cover page)

    26. Kuniyil, R.; Maseras, F. "Computational study on the mechanism of the reaction of carbon dioxide with siloxy silanes" Theor. Chem. Acc. 2017, 136, 1-7

    27. Guo, W.; Rodríguez, L. M.; Kuniyil, R.; Martin, E.; Adan, E. C. E.; Maseras, F.; Kleij, A. W. "Stereoselective and Versatile Preparation of Tri-and Tetrasubstituted Allylic Amine Scaffolds under Mild Conditions" J. Am. Chem. Soc, 2016, 138, 11970-11978

    28. Kuniyil, R.; Sunoj, R. B. "N-Heterocyclic Carbene Catalyzed Asymmetric Intermolecular Stetter Reaction: Origin of Enantioselectivity and Role of Counterions" Org. Lett. 2013, 15, 5040-5043

    Title
    Funding
    Description

    Institute Seed Grant

    DST-SERB Start-up Research Grant (SRG) 2022

  • Publications
    Generation of Photoinduced Phenalenyl-Based Radical: Towards Designing Reductive C-C Coupling Catalysis
    Datta, P.; Goswami, T.; Kandoth, N.; Banik, A.; Ahmed, J.; Bhaskaran, A. S.; Saha, R.; Kuniyil, R.; Ghosh, H. N.; Mandal, S. K
    ChemPhotoChem (2023)
    Reduced-Phenalenyl-Based Molecule as a Super Electron Donor for Radical-Mediated C–N Coupling Catalysis at Room Temperature
    Sil, S.; Bhaskaran, A. S.; Chakraborty, S.; Singh, B.; Kuniyil, R.; Mandal, S. K
    J. Am. Chem. Soc. 2022 144 22611–22621 (2022)
    Understanding the unique reactivity patterns of nickel/JoSPOphos manifold in the nickel-catalyzed enantioselective C–H cyclization of imidazoles
    Liu, J. B.; Wang, X.; Messinis, A. M.; Liu, X. J.; Kuniyil, R.; Chen, D. Z.; Ackermann, L.
    Chem. Sci. 12 718-729 (2021)
    Rhodaelectro-catalyzed chemo-divergent C–H activations with alkylidene cyclopropanes for selective cyclopropylations
    Shen, Z.; Maksso, I.; Kuniyil, R.; Rogge, T.; Ackermann, L.
    Chem. Commun. 57 3668-3671 (2021)
    Electrocatalytic C–H phosphorylation through nickel (III/IV/II) catalysis
    Zhang, S. K; Vecchio, A. D.; Kuniyil, R.; Messinis, A. M.; Lin, Z.; Ackermann, L.
    Chem 7 1379-1392 (2021)
    Nickel-Catalyzed Dearomative Arylboration of Indoles: Regioselective Synthesis of C2-and C3-Borylated Indolines
    Trammel G. R.; Kuniyil, R.; Crook. P. F.; Liu. P.; Brown, M. K.
    J. Am. Chem. Soc. 143 16502–16511 (2021)
    Recyclable Ruthenium Catalyst for Distal meta-C–H Activation
    Choi, I.; Müller, V.; Wang, Y.; Xue, K.; Kuniyil, R.; Andreas, L. B.; Karius, V.; Alauzun, J. G.; Ackermann, L.
    Chem. Eur. J. 26 15290 (2020)
    Electrochemical B–H Nitrogenation: Access to Amino Acid and BODIPY-Labeled nido-Carboranes
    Yang, L.; Jei, B. B.; Scheremetjew, A.; Kuniyil, R.; Ackermann, L.
    Angew. Chem. Int. Ed. 60 1482-1487 (2020)
    Catalyst-Free, Direct Electrochemical Synthesis of Annulated Medium-Sized Lactams through C‒C Bond Cleavage
    Xu, Z.; Huang, Z.; Li, Y.; Kuniyil, R.; Zhang, C.; Ackermann, L.; Ruan, Z.
    Green Chem. 22 1099-1104 (2020)
    Late-Stage Diversification by Selectivity Switch in meta-C–H Activation: Evidence for Singlet Stabilization
    Massignan, L.; Tan, X.; Meyer, T. H.; Kuniyil, R.; Messinis, A. M.; Ackermann, L.
    Angew. Chem. Int. Ed. 59 3184-3189 (2020)
    C−H Oxygenation Reactions Enabled by Dual Catalysis with Electrogenerated Hypervalent Iodine Species and Ruthenium Complexes
    Massignan, L.; Tan, X.; Meyer, T. H.; Kuniyil, R.; Messinis, A. M.; Ackermann, L.
    Angew. Chem. Int. Ed. (59) 3184-3189 (2020)
    Domino C–H Activation/Directing Group Migration/Alkyne Annulation: Unique Selectivity by d6-Cobalt(III) Catalysts
    Zhu, C.; Kuniyil, R.; Jei, B. B.; Ackermann, L.
    ACS Catal. 10 4444-4450 (2020)
    Regioselective B(3,4)–H Arylation of o-Carboranes by Weak Amide Coordination at Room Temperature
    Liang, Y.-F.; Yang, L.; Jei, B. B.; Kuniyil, R.; Ackermann, L.
    Chem. Sci. 11 10764-10769 (2020)
    Aza-Ruthena(II)-Bicyclo- [3.2.0]-Heptadiene: Key Intermediate for Ruthenaelectro(II/III/I)-Catalyzed Alkyne Annulations
    Yang, L.; Steinbock, R.; Scheremetjew, A.; Kuniyil, R.; Finger, L. H.; Messinis, A.; Ackermann, L.
    Angew. Chem. Int. Ed. 59 11130-11135 (2020)
    Insights into Ruthenium(II/IV)-Catalyzed Distal C–H Oxygenation by Weak Coordination
    Bu, Q.; Kuniyil, R.; Zhigao, S.; Gońka, E.; Ackermann, L.
    Chem. Eur. J. (26) 16450 (2020)
    Photo-Induced Ruthenium-Catalyzed C–H Arylations at Room Temperature
    Korvorapun, K.; Struwe, J.; Kuniyil, R.; Zangarelli, A.; Casnati, A.; Waeterschoot, M.; Ackermann, L.
    Angew. Chem. Int. Ed. 59 18103-18109 (2020)
    Reactivity-Controlling Factors in Carboxylate-Assisted C–H Activation under 4d and 3d Transition Metal Catalysis
    Rogge, T.; Oliveira, J.; Kuniyil, R.; Hu, L.; Ackermann, L.
    ACS Catal. 10 10551-10558 (2020)
    Peptide Late-Stage Diversifications by Rhodium-Catalyzed Tryptophan C7 Amidation
    Wang, W.; Wu, J.; Kuniyil, R.; Lima, R. N.; Ackermann, L.
    Chem. 6 3428-3439 (2020)
    Late-Stage Peptide Diversification by Cobalt-Catalyzed C– H Activation: Sequential Multicatalysis for Stapled Peptides
    Lorion, M. M.; Kaplaneris, N.; Son, J.; Kuniyil, R.; Ackermann, L.
    Angew. Chem. Int. Ed. 58 1684-1702 (2019)
    Manganese(I)-Catalyzed C–H Activation/Diels-Alder/retro-Diels-Alder Domino Alkyne Annulation by Transformable Pyridines
    Zhu, C.; Kuniyil, R.; Ackermann, L.
    Angew. Chem. Int. Ed. 58 5338-5342 (2019)
    BODIPY-Labeled Cyclobutanes by Secondary C(sp3)─H Arylations for Live-Cell Imaging
    Virelli, M.; Wang, W.; Kuniyil, R.; Wu, J.; Zanoni, G.; Fernandez, A.; Scott, J.; Vendrel, M.; Ackermann, L.
    Chem. Eur. J. 25 12712-12718 (2019)
    Flow Rhodaelectro-Catalyzed Alkyne Annulations by Versatile C−H Activation: Mechanistic Support for Rhodium(III/IV)
    Kong, W.-J.; Finger, L. H.; Messinis, A. M.; Kuniyil, R.; Oliveira, J. C. A.; Ackermann, L.
    J. Am. Chem. Soc. 141 17198-17206 (2019)
    π-Extended Polyaromatic Hydrocarbons by Sustainable Alkyne Annulations through Double C–H/N–H Activation
    Gońka, E.; Yang, L.; Steinbock, R; Pescaioli, F.; Kuniyil, R.; Ackermann, L.
    Chem. Eur. J. 25 16246-16250 (2019)
    Domino Process toward Functionally Dense Quaternary Carbons through Pd-Catalyzed Decarboxylative C(sp3)–C(sp3) Bond Formation
    Guo, W.; Kuniyil, R.; Gómez, J. E.; Maseras, F.; Kleij, A. W. A
    J. Am. Chem. Soc. 140 3981-3987 (2018)
    Benzoate cyclometalation enables oxidative addition of haloarenes at a Ru (II) center
    Simonetti, M.; Kuniyil, R.; Macgregor, S.; Larrosa, I
    J. Am. Chem. Soc. 140 11836-11847 (2018)
    Rutheniumcatalyzed C–H oxygenation of quinones by weak O-coordination for potent trypanocidal agents
    Dias, G. G.; Rogge, T.; Kuniyil, R.; Jacob, C.; Menna-Barreto, R. F. S.; da Silva Júnior, E. N.; Ackermann, L.
    Chem. Commun. 54 12840-12843 (2018)
    Computational study on the mechanism of the reaction of carbon dioxide with siloxy silanes
    Kuniyil, R.; Maseras, F.
    Theor. Chem. Acc. 136 1-7 (2017)
    Stereoselective and Versatile Preparation of Tri-and Tetrasubstituted Allylic Amine Scaffolds under Mild Conditions
    Guo, W.; Rodríguez, L. M.; Kuniyil, R.; Martin, E.; Adan, E. C. E.; Maseras, F.; Kleij, A. W.
    J. Am. Chem. Soc. 138 11970-11978 (2016)
    N-Heterocyclic Carbene Catalyzed Asymmetric Intermolecular Stetter Reaction: Origin of Enantioselectivity and Role of Counterions
    Kuniyil, R.; Sunoj, R. B.
    Org. Lett. 15 5040-5043 (2013)

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