A. Anoop Associate Professor
Department of Chemistry
Indian Institute of Technology Kharagpur
Kharagpur, West Bengal, INDIA - 721 302
Email: anoop #at# chem.iitkgp.ernet.in
Phone: +91 3222 283 316.

Research Interests

The focus of our research group is to study chemical reactions using computational chemistry tools.
Some of the topics of current interest are:
Reaction Mechanism
transition metal catalyzed cyclization and cycloaddition reactions
enzymatic reactions
photochemical reactions
Structure and Bonding
Analysis of novel and complex structure and bonding
Methods for efficient and automated identification of reaction paths.
We use methods such as,
ab-initio, Density Functional Theory (DFT), semi-empirical, Molecular mechanics (MM), QM/MM etc.


Group Photo

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

PhD Students

  • Surajit Nandi
  • D. Yogeswara Rao
  • Eshani Das
  • Lazumla Sherpa
  • Maya Khatun
  • Saikat Roy

MSc Students

  • Debankur Bhattacharyya
  • Rishabh Upadhyay

Former Members

  • Dr. Saibal Jana
  • Dr. Subhajit Mandal
  • Susovan Ghosh
  • Ved Agnihotri
  • Viki Kumar Prasad
  • Rekha Banasal
  • Ayushi Maheswari
  • Anurag Sharma
  • Kusal Kishku
  • Parmeet Kaur
  • Rajul Srivastava
  • Vasudevan S.
  • Lalchhandama V.
  • Shafeek A. S.
  • Chandan Jana
  • Tanwi Debnath


  1. 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 , pp.
  2. 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 pp
  3. 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
  4. 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
  5. 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
  6. Effect of π-π Interaction in Bergman cyclisation Saibal jana and Anakuthil Anoop Physical Chemistry Chemical Physics, 2015 17 (44), pp. 29793-29802
  7. 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
  8. 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
  9. 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
  10. 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
  11. 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
  12. 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
  13. 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>2014 4, (53), 28041-28045
  14. 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,
  15. 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
  16. 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
  17. 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
  18. 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
  19. 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
  20. 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
  21. 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
  22. 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
  23. 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
  24. 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
  25. Enzyme-free colorimetric assay of serum uric acid Raj Kumar Bera, Anakuthil Anoop and C. Retna Raj Chemical Communications 2011, 47, 11498-11500
  26. 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
  27. 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
  28. 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
  29. 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.
  30. 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.
  31. 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.
  32. 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.
  33. 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.
  34. Coordination Chemistry at Carbon Manuel Alcarazo, Christian W. Lehmann, Anakuthil Anoop, Walter Thiel and Alois Fürstner, Nature Chemistry, 2009, 1, 295-301.
  35. 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.
  36. 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.
  37. 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.
  38. 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.
  39. 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.
  40. 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.


Presentations in Conferences/Symposia

General Presentations




Email: anoop`@`chem.iitkgp.ernet.in
Office phone number +91 322 228 3316
Office loation: Ground Floor of the Organic Chemistry Building
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