Research Interests

Topics of current interest:
Prebiotic chemistry
Structure of aggregates and nanoclusters
Software development for automated identification of: a) reaction paths, and complex structures.
Reaction Mechanism

Contact

Lab phone number +91 322 226 9764
Lab location: B 104, First Floor of the New Chemistry Building (JCG-PCR Science building)
AnoopLab AnoopLab

Group Members

A. Anoop Dr. Anoop Ayyappan
Associate Professor
Department of Chemistry
Indian Institute of Technology Kharagpur
Kharagpur, West Bengal, INDIA - 721 302
Email: anoop #at# chem.iitkgp.ac.in
Phone: +91 3222 283 316.
Office location: B 110, First Floor of the New Chemistry Building (JCG-PCR Science building)
Institute profile page

PhD Students

  • Eshani Das
  • Subhasis Dey
  • Lazumla Sherpa
  • Maya Khatun
  • Saikat Roy
  • Sunanda Panda
  • Moumita Banerjee
  • Pratik Sarkar

MSc Students

  • Aurodeep Panda
  • Kamal Singh Nayal

Former Members

  • Dr. Saibal Jana
  • Dr. Subhajit Mandal
  • Dr. Surajit Nandi
  • Dr. Davaluri Yogeswara Rao

  1. Rajat S. Majumder
  2. Shubham Bhatt
  3. Debankur Bhattacharyya
  4. Rishabh Upadhyay
  5. Susovan Ghosh
  6. Ved Agnihotri
  7. Viki Kumar Prasad
  8. Rekha Banasal
  9. Ayushi Maheswari
  10. Anurag Sharma
  11. Kusal Kishku
  12. Parmeet Kaur
  13. Rajul Srivastava
  14. Dr. Vasudevan S.
  15. Lalchhandama V.
  16. Shafeek A. S.
  17. Chandan Jana
  18. Tanwi Debnath
Group Photo

From Left: Eshani, Sunanda, Moumita, Maya, Lazum, Pratik, Anoop, Saikat, Subhasis


Group Photo

From Left: Eshani, Saibal, Surajit, Anoop, Subhajit, Yogesh


Publications

  1. Mononuclear Ruthenium-Based Water Oxidation Catalyst Supported by Anionic, Redox-Non-Innocent Ligand: Heterometallic O–O Bond Formation via Radical Coupling Pathway Animesh Kundu, Suman Kr Dey, Subhasis Dey, Anakuthil Anoop, Sukanta Mandal Inorganic Chemistry 2020, pp
  2. Significance of Conformational Analysis in the Computational Studies of the reactions in a Flexible Substrate: Tandem C-C Coupling and C-H Activation Reaction of a Diene , Davuluri Yogeswara Rao, Anakuthil Anoop, The Journal of Physical Chemistry C 2020, 124(1) pp 582-593
  3. A Global Optimizer for Nanoclusters , Maya Khatun, Rajat Shubhro Majumdar, Anakuthil Anoop Frontiers in Chemistry 2019, 644
  4. Density Functional Theory Study on the Formation of the Active Catalysts in Palladium Catalysed Reactions in the Special Issue on "Theoretical and Computational Chemistry" Davuluri Yogeswara Rao and Anakuthil Anoop J. Indian Chem. Soc. 2019, Vol. 96 pp 909-919
  5. Palladium-catalyzed expedient Heck annulations in 1-bromo-1,5-dien-3-ols: Exceptional formation of fused bicycles Jayanta K. Ray, Raju Singha, Devalina Ray, Paramita Ray, Davuluri Yogeswara Rao, Anakuthil Anoop, Tetrahedron Letters, 2019, 60 (13) pp 931-935
  6. How to achieve high regioselectivity in barrier-less nucleophilic addition to p-benzynes generated via Bergman Cyclization of unsymmetrical cyclic azaenediyne? Eshani Das, Shyam Basak, Anakuthil Anoop, Santanu Chand, and Amit Basak The Journal of Organic Chemistry 2019 84(5), pp 2911-2921
  7. Synthesis and Physicochemical Properties of Ruthenium(II) Complexes Having Pentadentate Scaffolds: Water Oxidation Activity and Deactivation Pathway Animesh Kundu, Srimoyee Khan, Subhasis Dey, Chiranjit Dutta, Anakuthil Anoop, Sukanta Mandal, European Journal of Inorganic Chemistry 2019, 2019(2) pp 164-177
  8. Prebiotic Chemistry of HCN Tetramerization by Automated Reaction Search Surajit Nandi, Debankur Bhattacharyya, Anakuthil Anoop Chemistry - A European Journal 2018, 24 (19) pp 4885
  9. An Experiment and Computational Study on the i Regioselectivity of Nucleophilic Addition to Unsymmetrical p-Benzynes Derived from Bergman Cyclization of Enediynes E Das, S Basak, A Anoop, A Basak The Journal of Organic Chemistry 2018,pp 83 (15) pp 7730–7740
  10. Bis‐Acetyl Carbazole: A Photoremovable Protecting Group for Sequential Release of Two Different Functional Groups and Its Application in Therapeutic Release Y Venkatesh, S Nandi, M Shee, B Saha, A Anoop, ND Pradeep Singh European Journal of Organic Chemistry 2017 2017 (41), 6121-6130
  11. A tabu-search based strategy for modeling molecular aggregates and binary reactions S Nandi, SR McAnanama-Brereton, MP Waller, A Anoop Computational and Theoretical Chemistry 2017, 1111, 69-81
  12. ESIPT-induced fluorescent o-hydroxycinnamate: a self-monitoring phototrigger for prompt image-guided uncaging of alcohols Amrita Paul, Rakesh Mengji, Olive Abraham Chandy, Surajit Nandi, Manoranjan Bera, Avijit Jana, Anakuthil Anoop, N. D. Pradeep Singh Organic & biomolecular chemistry 2017 15 (40), 8544-8552
  13. Pd-catalyzed intramolecular sequential Heck cyclization and oxidation reactions: a facile pathway for the synthesis of substituted cycloheptenone evaluated using co... Jayanta K Ray, Sunanda Paul, Paramita Ray, Raju Singha, Davaluri Yogeswara Rao, Surajit Nandi, Anakuthil Anoop New Journal of Chemistry 2017` 41 (1), 278-284
  14. The pyrrole ring η2-hapticity bridged binuclear tricarbonyl Mo (0) and W (0) complexes: catalysis of regioselective hydroamination reactions and DFT calculations Vikesh Kumar Jha, Ganesan Mani, Davuluri Yogeswara Rao, Anakuthil Anoop Dalton Transactions 2017 46 (6), 1840-1847
  15. Molecular engineering of triphenylamine based aggregation enhanced emissive fluorophore: Structure-dependent mechanochromism and self-reversible fluorescence switching Palamarneri Sivaraman Hariharan, Viki Kumar Prasad, Surajit Nandi, Anakuthil Anoop, Dohyun Moon, Savarimuthu Philip Anthony Crystal Growth and Design 2017 17 (1) 146–155
  16. Does the Mechanism of the Garratt-Braverman Cyclization Differ with Substrates? A Computational Study on Bispropargyl Sulfones, Sulfides, Ethers, Amines and Methanes Saibal Jana and Anakuthil Anoop Journal of Organic Chemistry, 2016 81 (17), pp 7411-7418
  17. Complexation Behaviour of Tri-n-butyl Phosphate Ligand with Pu(IV) and Zr(IV): A Computational Study Gopinadhanpillai Gopakumar, B. Sreenivasulu, A. Suresh, C. V. S. Brahmmananda Rao, N. Sivaraman, M. Joseph, and Anakuthil Anoop Journal of Physical Chemistry A 2016 120 (24), pp 4201-4210
  18. A p-Hydroxyphenacyl–Benzothiazole–Chlorambucil Conjugate as a Real-Time-Monitoring Drug-Delivery System Assisted by Excited-State Intramolecular Proton Transfer Shrabani Barman, Sourav K. Mukhopadhyay, Sandipan Biswas, Surajit Nandi, Moumita Gangopadhyay, Satlahari Dey, Anakuthil Anoop, N. D. Pradeep Singh Angewandte Chemie International Edition 2016 55(13) 4194-4198
  19. Viability of aromatic all-pnictogen anions Subhajit Mandal, Surajit Nandi, Anakuthil Anoop and Pratim Kumar Chattaraj Physical Chemistry Chemical Physics, 2016 18 pp 11738-1174500
  20. Shifting the Reactivity of Bis-propargyl Ethers from Garratt-Braverman Cyclization Mode to 1,5-H Shift Pathway to Yield 3,4-Disubstituted Furans: A Combined Experimental and Computational Study Joyee Das, Eshani Das, Saibal Jana, Anakuthil Anoop, Amit Basak, Journal of Organic Chemistry, 2016 81 (2), pp. 450-457
  21. Effect of π-π Interaction in Bergman cyclisation Saibal jana and Anakuthil Anoop Physical Chemistry Chemical Physics, 2015 17 (44), pp. 29793-29802
  22. Cooperativity in bimetallic glutathione complexes Sadhana Kumbhar, Saibal Jana, Anakuthil Anoop, Mark. P. Waller Journal of Molecular Graphics and Modelling, 2015 62 (2), pp. 1-10
  23. A Rationally Designed Thymidine-Based Self-Assembled Monolayer on a Gold Electrode for Electroanalytical Applications Dhrubajyoti Datta, Raj Kumar Bera, Saibal Jana, Bhaskar Manna, Debayan Roy, Anakuthil Anoop, C. Retna Raj, Tanmaya Pathak, Chemistry - An Asian Journal, 2015 10 (7), pp. 1554-1560
  24. Three-dimensional networks containing rectangular Sr4 and Ba4 units: Synthesis, structure, bonding, and potential application for Ne gas separation Subhajit Mandal, Sudip Pan, Dibakar Deb, Santanab Giri, Soma Duley, Slavko Radenković, David L. Cooper, Patrick Bultinck, Anakuthil Anoop, Manish Bhattacharjee, Pratim K. Chattaraj, International Journal of Quantum Chemistry, 2015 115(20), pp. 1501-1509
  25. Unique bonding pattern and resulting bond stretch isomerism in Be32- Tamal Goswami, Paul, S., Subhajit Mandal, Anirban Mishra, Anakuthil Anoop, Pratim Kumar Chattaraj, International Journal of Quantum Chemistry 2015, 115 (7), pp426-433
  26. Structure-selectivity relationship in ruthenium-catalyzed regio- and stereoselective addition of alkynes to pyrazoles: An experimental and theoretical investigation Uttam K. Das, Subhajit Mandal, Anakuthil Anoop, Manish Bhattacharjee, Journal of Organic Chemistry, 2014 79 (21), pp. 9979-99
  27. Asymmetric Garratt-Braverman cyclization: A route to axially chiral aryl naphthalene-amino acid hybrids Tapobrata Mitra, Saibal Jana, Sharmila Pandey, Prabuddha Bhattacharya, Uttam K. Khamrai, Anakuthil Anoop, Amit Basak, A Journal of Organic Chemistry, 2014 79, (12), 5608-5616
  28. Trienediynes on a 1,3,5-trisubstituted benzene template: A new approach for enhancement of reactivity Hatial, I., Jana, S., Bisai, S., Das, M., Ghosh, A.K., Anoop, A., Basak, A. RSC Advances, 2014 4, (53), 28041-28045
  29. Synthetic and Computational Evaluation of Regiodivergent Epoxide Opening for Diol and Polyol Synthesis Andreas Gansäuer, Peter Karbaum, David Schmauch, Martin Einig, Lili Shi, Anakuthil Anoop and Frank Neese Chemistry – An Asian Journal 2014,
  30. Reactivity of conformationally constrained bispropargyl sulfones: complete preference for 6π-electrocyclization process Debaki Ghosh, Saibal Jana, Arpita Panja, Anakuthil Anoop, Amit Basak, Tetrahedron, 2013, 69, 8724-8730
  31. Photochemical Steps in Prebiotic Synthesis of Purine Precursors from HCN Eliot Boulanger, Anakuthil Anoop, Dana Nachtigallova, Walter Thiel, Mario Barbatti Angewandte Chemie International Edition 2013 52 8000-8003
  32. A coordination-assisted general approach to nickel- based nano metallogels Santu Dey, Dhrubajyoti Datta, Kaustav Chakraborty, Surajit Nandi, Anakuthil Anoop and Tanmaya Pathak RSC Advances 2013 3 9163-9166
  33. Palladium-Catalyzed Intramolecular Oxidative Heck Cyclization and Its Application toward a Synthesis of (±)-β-Cuparenone Derivatives Supported by Computational Studies Devalina Ray, Yasmin Nasima, Mal K. Sajal, Priyanka Ray, Sharmistha Urinda, Anakuthil Anoop, Jayanta K. Ray Synthesis 2013 45(9) 1261-1269
  34. Synthesis, photophysical and photochemical properties of Photoacid Generators based on N-hydroxy anthracene-1,9-dicarboxyimide and their application towards modification of silicon surface Mohammed Ikbal, Rakesh Banerjee, Sanghamitra Atta, Dibakar Dhara, Anakuthil Anoop, and N. D. Pradeep Singh Journal of Organic Chemistry, 2012,77 (23), 10557–10567
  35. A Tripyrrolylmethane-Based Macrobicyclic Triazacryptand: X-ray Structure, Size-Selective Anion Binding, and Fluoride-Ion-Mediated Proton–Deuterium Exchange Studies Tapas Guchhait, Ganesan Mani, Carola Schulzke, and Anakuthil Anoop, Inorganic Chemistry 2012, 51 (21) 11635–11644
  36. An interesting competition between 6π-electro- and Garratt–Braverman cyclization in bis-diene-allene sulfones: synergy between experiment and theory Sayantan Mondal, Amit Basak, Saibal Jana, Anakuthil Anoop, Tetrahedron 2012, 68, 7202-7210
  37. Azido carbonyl compounds as DNA cleaving agents Nilanjana Chowdhury, Sansa Dutta, S. Karthick, Anakuthil Anoop, Swagata Dasgupta, N.D. Pradeep Singh Journal of Photochemistry and Photobiology B: Biology 2012, 115, 25-34
  38. Development of 1-Hydroxy-2(1H)-quinolone based photoacid generators and photoresponsive polymer surfaces Mohammed Ikbal, Rakesh Banerjee, Dibakar Dhara, Anakuthil Anoop, N. D. Pradeep Singh, Chemistry - A European Journal 2012, 18(38) 11968-11975
  39. O-alkyl-N-acyl-N-phenylhydroxylamines as photochemical alkoxy radical precursors Nilanjana Chowdhury, Anakuthil Anoop, N. D. Pradeep Singh Synthesis 2012, 44(11), 1745-1754
  40. Enzyme-free colorimetric assay of serum uric acid Raj Kumar Bera, Anakuthil Anoop and C. Retna Raj Chemical Communications 2011, 47, 11498-11500
  41. Aromaticity in all-metal annular systems: the counter-ion effect Arindam Chakraborty, Santanab Giri, Soma Duley, Anakuthil Anoop, Patrick Bultinck and Pratim K. Chattaraj, Physical Chemistry Chemical Physics 2011, 13, 14865-14878
  42. Density functional theory prediction of geometry and vibrational circular dichroism of bridged triarylamine helicenes Altaf Hussain Pandith, Nasarul Islam, Zeeshan Fatima Syed, Suhail-ul Rehman, Sateesh Bandaru, Anakuthil Anoop Chemical Physics Letters, 2011, 516, 4-6, 199-203
  43. Synthesis of Angularly Fused Aromatic Compounds from Alkenyl Enediynes by a Tandem Radical Cyclization Process Snigdha Roy, Anakuthil Anoop, Kumar Biradha, and Amit Basak, Angewandte Chemie International Edition 2011, 50 (36), 8199–8437
  44. Selectivity in Garratt−Braverman Cyclization: An Experimental and Computational StudyManasi Maji, Dibyendu Mallick, Sayantan Mondal, Anakuthil Anoop, Subhendu Sekhar Bag, Amit Basak, and Eluvathingal D. Jemmis, , Organic Letters, 2011, 13 (5), 888–891.
  45. A Local Pair Natural Orbital Coupled Cluster Study of Rh Catalyzed Asymmetric Olefin Hydrogenation Anakuthil Anoop, Walter Thiel, Frank Neese, Journal of Chemical Theory and Computation, 2010, 6, 3137–3144.
  46. Insights into the Chemistry of Transient P-Chlorophosphanyl Complexes Aysel Özbolat-Schön, Maren Bode, Gregor Schnakenburg, Anakuthil Anoop, Maurice van Gastel, Frank Neese and Rainer Streubel, Angewandte Chemie International Edition, 2010, 49, 6894–6898.
  47. Steering the Surprisingly Modular π-Acceptor Properties of N-Heterocyclic Carbenes: Implications for Gold Catalysis Manuel Alcarazo, Timon Stork, Anakuthil Anoop, Walter Thiel and Alois Fürstner, Angewandte Chemie International Edition, 2010, 122, 14, 2596-2600.
  48. Catalysis via Homolytic Substitutions with C-O and Ti-O Bonds: Oxidative Additions and Reductive Eliminations in Single Electron StepsAndreas Gansäuer, Andre Fleckhaus, Manuel Alejandre Lafont, Andreas Okkel, Konstantinos Kotsis, Anakuthil Anoop and Frank Neese, Journal of the American Chemical Society, 2009, 131, 46, 16989–16999.
  49. Coordination Chemistry at Carbon Manuel Alcarazo, Christian W. Lehmann, Anakuthil Anoop, Walter Thiel and Alois Fürstner, Nature Chemistry, 2009, 1, 295-301.
  50. Structure and Bonding in Neutral and Cationic 14-Electron Gold Complexes Alkyne π-Complexes Susanne Flügge, Anakuthil Anoop, Richard Goddard, Walter Thiel and Alois Fürstner, Chemistry - A European Journal, 2009, 15, 8558-8565.
  51. Condensed two- and three-dimensional aromatic systems: A theoretical study on the relative stabilities of isomers of CB19H16+, B2H15Cl, and B20H14Cl2 and comparison to B12H10Cl22-, C6H4Cl2, C10H7Cl, and C10H6Cl2Eluvathingal D. Jemmis, Biswarup Pathak and Anakuthil Anoop, Inorganic Chemistry, 2005, 44, 20, 7184-7188.
  52. Effect of metal complexation on ring opening of bowl-shaped hydrocarbons: Theoretical study Eluvathingal D. Jemmis, Pattiyil Parameswaran and Anakuthil Anoop, International Journal of Quantum Chemistry, 2003, 95, 6, 810-815.
  53. Face-selectivity in [4+2]-cycloadditions to novel polycyclic benzoquinones. Remarkable stereodirecting effects of a remote cyclopropane ring and an olefinic bond Goverdhan Mehta, Celine Le Droumaguet, Kabirul Islam, Anakuthil Anoop and Eluvathingal D. Jemmis, Tetrahedron Letters, 2003, 44, 15, 3109-3113.
  54. Nonplanarity at tri-coordinated aluminum and gallium: Cyclic structures for X3Hnm (X = B, Al, Ga) Gantasala N. Srinivas, Anakuthil Anoop, Eluvathingal D. Jemmis, Tracy P. Hamilton, Koop Lammertsma, Jerzy Leszczynski and, Henry F. Schaefer, III Journal of the American Chemical Society. 2003, 125, 52, 16397-16407.
  55. Control of stability through overlap matching: closo-carborynes and closo-silaborynes Boggavarapu Kiran, Anakuthil Anoop and Eluvathingal D. Jemmis Journal of the American Chemical Society, 2002, 124, 16, 4402-4407.

Software

PyAR: Python code for Aggregation and Reaction
A free software for a) automated exploration of reactions between two reactants, b) automated workflow for prodicting the gemoetries of molecular aggregates and clusters.
Download from github

Conferences/Workshops

Presentations in Conferences

  • Recent Trends in Chemistry RTC2020, NIT Calicut Feb 26-29, 2020
  • IC-CBSDD-2019, Berhampur Odisha, 8-10 March 2019
  • Theoretical Chemistry Symposium 2019, BITS Pilani, 16-19 Feb 2019, Pilani, Rajastan, India.
  • RDC-2018, NIT Durgapur, Dec 2018, Durgapur, West Bengal India.
  • CCM2017, BITS Hyderabad, 2017, Dec, Hyderabad, India.
  • APCTCC8, IIT Bombay, 2017, Dec, Mumbai, India.
  • IC-RTCBSMNNPDD-2017, Berhampur Odisha, 3-5 March 2017
  • 11th triennial congress of the World Association of Theoretical and Computational Chemists (WATOC 2017), August 27- Step. 1, 2017, Munich, Germany
  • Theoretical Chemistry Symposium 2016, Dec, Hyderabad, India.
  • Theoretical Chemistry Symposium 2014, Dec, Pune, India.
  • Symposium on Theoretical and Computational Chemistry - Frontiers and Challenges (STCC-FC), June 2013, Trichy, India
  • The 3rd Indo-German Symposium on Modeling Chemical and Biological (Re)activity, Feb 2013, Chandigarh, India.
  • Theoretical Chemistry Symposium 2012, 19-22 Dec, IIT Guwahati, India.
  • Applied Theory On Molecular Systems 2011, November 2-5, IICT, Hyderabad
  • Ninth triennial congress of the World Association of Theoretical and Computational Chemists (WATOC 2011), July 17-22, 2011, Santiago de Compostela, Spain
  • Theoretical Chemistry Symposium 2010, 8-12 Dec, IIT Kanpur, India.
  • International Symposium in Theoretical and Computational Chemistry, 28 Feb- 2 March, Mülheim a. d. Ruhr, Germany.
  • The 2nd Indo-German Symposium on Modeling Chemical and Biological (Re)activity, 4-7 October 2009, Wildbad Kreuth, Germany.
  • Molecular Quantum Mechanics - Analytic Gradients and Beyond, An International Conference in Honor of Professor Peter Pulay, May 29 - June 3, 2007, Budapest, Hungary
  • Fifth CRSI National Symposium, 2003, Chennai, India.

General Presentations

  • Application of Computational Methods in Modern Sciences, Bajkul M Mahavidyalaya, 27 September 2019
  • Role of DFT in Studying Electronic Structure and Reaction Pathway, St. Xavier's College, 29 August 2019
  • High Performance Computing - Latest Trends and Applications, NIT Calicut, 9-11 March 2017
  • Introduction to Computational Chemistry in National Workshop in Quantum Mechanics, Dec 15 2012, Government College of Engineering Kannur.
  • Computational Chemistry: An Overview, Nov 10 2012, Dr. Mathew Thottiyil Endowment Lecture, Nirmala College, Muvattpuzha, Kerala
  • Computational Methods in Physical, Geological Modelling and Drug Designing, Sept. 29- Oct. 01, 2011,NASI, Allahabad
  • Basic Principles and Applications of Computational Chemistry, May 20-27 2011, Institute for Intensive Research in Basic Sciences, M. G. University, Kottayam, Kerala

Background

  • Since 2016 Associate Professor at Indian Institute of Technology Kharagpur
  • 2012 June-July - Visiting Professor at Collaborative Research Centre (SFB858), University of Muenster, Germany
  • 2010 - 2016 Assistant Professor at Indian Institute of Technology Kharagpur
  • 2009-2010 - Post-Doctoral Fellow with Prof. Frank Neese at the Institute for Physical and Theoretical Chemistry, University of Bonn, Germany.
    Computational study of asymmetric hydrogenation using Local Correlation methods; Titanocene catalyzed ring opening reactions of epoxides and oxaphosphiranes.
  • 2006-2009 - Post-Doctoral Fellow with Prof. Walter Thiel at the Max-Planck Institut für Kohlenforschung, Mülheim an der Ruhr, Germany.
    Computational studies on, Rhodium catalyzed assymetric hydrogenation using monodentate phosphorous ligands; Carbon(0) complexes; Cyclophenic N-Heterocyclic Carbenes; Gold-alkyne complexes
  • 1999-2005 - PhD with Prof. E. D. Jemmis at the University of Hyderabad, India.
    Computational studies on Three-membered ring systems containing B, Al and Ga; Carborynes and their metal complexes; Agostic interactions.
  • 1996-1998 - MSc Chemistry at the School of Chemical Sciences, Mahatma Gandhi University, Kottayam, Kerala.
  • 1993-1996 - BSc (Chemistry) at the Nirmala College, Muvattupuzha, Kerala