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Publications :

  1. Chakraborty, B., Hazarika, R. R., Braunschweig, H., and Phukan, A. K. Binding of Base-Stabilized Borylenes with Transition Metals and Formation of Metal Only Lewis Pairs. Dalton Trans. 2024.

  2. Ghosh, B., Ahmed, S., and Phukan, A. K. Unravelling the Potential of Low-Valent Tunable Vanadium Complexes in Nitrogen Reduction Reaction (NRR). Dalton Trans. 2024.

  3. B. Chakraborty, D. González-Pinardo, I. Fernández, and A. K. Phukan, Carbene-Decorated Geometrically Constrained Borylenes for Bond Activations. Inorg. Chem. 2024, 63, 14969–14980. (Invited Article)

  4. S. Ahmed, H. Das,  D. González-Pinardo,  I. Fernández, and A. K. Phukan, Mono(Lewis Base)-Stabilized Gallium Iodide: An Unexplored Class of Promising Ligands. Chem. Eur. J. 2024, 30, e202303746.

  5. S. Ahmed, I. Fernández, and A. K. Phukan, Skeletally substituted aluminium and gallium carbenoids: a computational exploration. Dalton Trans. 2023, 52, 8567–8579.

  6. B. Chakraborty, F. E. Basumatary, H. Braunschweig and A. K. Phukan, Cooperative Activation of Small Molecules by Base-Stabilized Borylenes. Inorg. Chem. 2023, 62, 9063–9076.

  7. B. Ghosh, J. J. Cabrera-Trujillo, I. Fernandez and A. K. Phukan, Stable N-heterocyclic borylenes with promising ligand properties: a contribution from theory. Inorg. Chem. Front. 2022, 9, 5673–5687.

  8. B. Ghosh,  and A. K. Phukan, Unravelling the Potential of Ylides in Stabilizing Low-Valent Group 13 Compounds: Theoretical Predictions of Stable, Five-Membered Group 13 (Aluminum and Gallium) Carbenoids Capable of Small-Molecule Activation. Inorg. Chem. 2022, 61, 14606–14615.

  9. F. Fantuzzi, R. Moral, R. D. Dewhurst, H. Braunschweig and A. K. Phukan, Probing the Potential of Hitherto Unexplored Base‐Stabilized Borylenes in Dinitrogen Binding. Chem. Eur. J. 2022, 28, e202104123 (Hot Paper; Highlighted as Front Cover; Highlighted as Cover Profile).

  10. M. Härterich,  B. Ritschel,  M. Arrowsmith, J. Böhnke, I. Krummenacher,  A. K. Phukan and H. Braunschweig, Hybrid Inorganic–Organic Cross-Metathesis between Diborenes and Acetylene. J. Am. Chem. Soc. 2021, 143, 18339–18345.

  11. B. Ghosh, F. Fantuzzi, and A. K. Phukan, Understanding, Modulating, and Leveraging Transannular M→ Z Interactions. Inorg. Chem. 2021, 60, 12790–12800.

  12. B. Borthakur, B. Ghosh, and A. K. Phukan, The Flourishing Chemistry of Carbene Stabilized Compounds of Group 13 and 14 Elements. Polyhedron 2021, 197, 115049. (Invited Article)

  13. B. Ghosh, P. Bharadwaz, N. Sarkar and A. K. Phukan, Activation of Small Molecules by Cyclic Alkyl Amino Silylenes (CAASis) and Germylenes (CAAGes): A Theoretical Study. Dalton Trans. 2020, 49, 13760–13772.

  14. B. Ghosh and A. K. Phukan, Probing the Potential of Metalla-N-Heterocyclic Carbenes Towards Activation of Enthalpically Strong Bonds. Dalton Trans. 2020, 49, 9505–9515.

  15. B. Joseph, S. Gomosta, R. Prakash, T. Roisnel, A. K. Phukan, and S. Ghosh, Chalcogen Stabilized bis-Hydridoborate Complexes of Cobalt: Analogues of Tetracyclo[4.3.0.02,4.03,5]nonane. Chem. Eur. J. 2020, 26, 16824–16832.

  16. C. Pranckevicius, M. Weber, I. Krummenacher, A. K. Phukan and H. Braunschweig, Phosphinoborylenes as Stable Sources of Fleeting Borylenes. Chem. Sci. 2020, 11, 11055–11059.

  17. S. Gomosta, K. Saha, U. Kaur, K. Pathak, T. Roisnel, A. K. Phukan, and S. Ghosh, Hydroboration of Alkynes:η4‑Alkene−Borane versus η4‑E‑Boratabutadiene. Inorg. Chem. 2019, 58, 9992–9997.

  18. S. S. Rohman, B. Ghosh and A. K. Phukan, In Search of Stable Singlet Metalla-N-Heterocyclic Carbenes (MNHCs): A Contribution from Theory. Dalton Trans. 2019, 48, 11772–11780.

  19. B. Borthakur and A. K. Phukan, Can Carbene Decorated [FeFe]-Hydrogenase Model Complexes Catalytically Produce Dihydrogen? An Insight from Theory. Dalton Trans. 2019, 48, 11298–11307.

  20. S. S. Rohman, B. Sarmah, B. Borthakur, G. S. Remya, C. H. Suresh and A. K. Phukan, Extending the Library of Boron Bases: A Contribution from Theory. Organometallics 2019, 38, 2770–2781.

  21. C. Lenczyk, D. K. Roy, B. Ghosh, J. Schwarzmann, A. K. Phukan and H. Braunschweig, First Bis(σ)-borane Complexes of Group 6 Transition Metals: Experimental and Theoretical Studies. Chem. Eur. J. 2019, 25, 8585–8589.

  22. B. Borthakur and A. K. Phukan, A Computational Study of Carbene Ligand Stabilization of Biomimetic Models of the Rotated Hred State of [FeFe]-Hydrogenase, Eur. J. Inorg. Chem. 2019, 2295–2303.

  23. P. Bharadwaz and A. K. Phukan, Introducing N-Heterocyclic Borylenes: Theoretical Prediction of Stable, Neutral, Monomeric Boron(I) Carbenoids, Inorg. Chem. 2019, 58, 5428–5432.

  24. P. Bharadwaz, R. D. Dewhurst and A. K. Phukan, Metal-Free Activation of Enthalpically Strong Bonds: Unraveling the Potential of Hitherto Unexplored Singlet Carbenes, Adv. Synth. Catal. 2018, 360, 4543–4561.

  25. B. Borthakur, S. Das and A. K. Phukan, Strategies toward Realization of Unsupported Transition Metal–Boron Donor–Acceptor Complexes: An Insight from Theory, Chem. Comm. 2018, 54, 4975–4978.

  26. M. Nutz, B. Borthakur, C. Pranckevicius, R. D. Dewhurst, M. Schäfer, T. Dellermann, F. Glaab, M. Thaler, A. K. Phukan and H. Braunschweig, Release of Isonitrile- and NHC-stabilized Borylenes from Group VI Terminal Borylene Complexes, Chem. Eur. J. 2018, 24, 6843–6847.

  27. A. Modak, S. Rana, A. K. Phukan and D. Maiti, Palladium catalyzed deformylation reaction with detailed experimental and in-silico mechanistic studies, Eur. J. Org. Chem. 2017, 4168–4174.

  28. P. Bharadwaz, P. Chetia and A. K. Phukan, Electronic and Ligand Properties of Skeletally Substituted Cyclic(Alkyl)(Amino)Carbenes (CAACs) and Their Reactivity Towards Small Molecule Activation: A Theoretical Study, Chem. Eur. J. 2017, 23, 9926-9936.

  29. B. Borthakur, H. Braunschweig, A. Deißenberger, T. Dellermann, R. D. Dewhurst, I. Krummenacher, M. Nutz, A. K. Phukan, M. Schäfer, Synthesis and Trapping of Iminoboranes via M=B/C=N Bond Metathesis, Angew. Chem. Int. Ed. 2017, 56,7975-7979.

  30. H. Braunschweig, T. Dellermann, R. D. Dewhurst, B. Hupp, T. Kramer, J. Mattock, J. Mies, A. K. Phukan, A. Steffen, A. Vargas, Strongly Phosphorescent Transition Metal p complexes of Boron-Boron Triple Bonds, J. Am. Chem. Soc. 2017, 139, 4887–4893.

  31. B. Borthakur, A. K. Guha and A. K. Phukan, Nature of transannular interaction in heavier group 13 (In, Tl) atranes: A theoretical study, Polyhedron 2017, 125, 113–121. (Invited Article)

  32. D. K. Roy, R. Borthakur, A. De, B. Varghese, A. K. Phukan and S. Ghosh, Synthesis and Characterization of Bis(sigma)borate and Bis–zwitterionic Complexes of Rhodium and Iridium, Chemistry Select 2016, 1, 3757–3761.

  33. B. Borthakur, B. Silvi, R. D. Dewhurst and A. K. Phukan, Theoretical Strategies Toward Stabilization of Singlet Remote N-Heterocyclic Carbenes, J. Comp. Chem. 2016, 37, 1484–1490.

  34. P. Bharadwaz, B. Borthakur and A. K. Phukan, Annulated boron substituted N-heterocyclic carbenes: theoretical prediction of highly electrophilic carbenes, Dalton Trans. 2015, 44, 18656–18664.

  35. R. Bertermann, H. Braunschweig, P. Constantinidis, T. Dellermann, R. D. Dewhurst, W. C. Ewing, I. Fischer, T. Kramer, J. Mies, A. K. Phukan and A. Vargas, Exclusive π Encapsulation of Light Alkali Metal Cations by a Neutral Molecule, Angew. Chem. Int. Ed. 2015, 54, 13090–13094.

  36. R. Ramalakshmi, K. Saha, D. K. Roy, B. Varghese, A. K. Phukan and S. Ghosh, Novel Routes to σ-Borane/Borate Complexes of Molybdenum and Ruthenium: A Continuum, Chem. Eur. J. 2015, 21, 17191–17195.

  37. B. Borthakur and A. K. Phukan, Moving Toward Ylide Stabilized Carbenes, Chem. Eur. J. 2015, 21, 11603–11609.

  38. A. K. Guha, B. Borthakur and A. K. Phukan, Spectroscopic Distinction of Different Carbon Bases: An Insight from Theory, J. Org. Chem. 2015, 80, 7301–7304.

  39.  B. Borthakur, T. Rahman and A. K. Phukan, Tuning the Electronic and Ligand Properties of Remote Carbenes: A Theoretical Study, J. Org. Chem. 2014, 79, 10801–10810.

  40. H. Braunschweig, R. D. Dewhurst, F. Hupp, C. Kaufmann, A. K. Phukan, C. Schneider, Q. Ye, Gauging metal Lewis basicity of zerovalent iron complexes via metal-only Lewis pairs, Chem. Sci. 2014, 3, 4099–4104.

  41. P. Bissinger, H. Braunschweig, A. Damme, I. Krummenacher, A. K. Phukan, K. Radacki, S. Sugawara, Isolation of a Neutral Boron-Containing Radical Stabilized by a Cyclic(Alkyl)(Amino)Carbene, Angew. Chem. Int. Ed. 2014, 53, 7360–7363.

  42. A. K. Guha and A. K. Phukan, A Theoretical Study on the Effect of Annelation and Carbonylation on the Electronic and Ligand Properties of N-Heterocyclic Silylenes and Germylenes: Carbene Comparisons Begin to Break Down, J. Org. Chem. 2014, 79, 3830–3837.

  43. R. Bertermann, H. Braunschweig, W. C. Ewing, T. Kramer, A. K. Phukan, A. Vargas, C. Werner, Synthesis and Characterization of a Mercury-Containing Trimetalloboride, Chem. Commun. 2014, 50, 5729–5732.

  44. J. Brand, H. Braunschweig, F. Hupp, A. K. Phukan, K. Radacki, S. S. Sen, A B–C Double Bond Unit Coordinated to Platinum: An Alkylideneboryl Ligand that is Isoelectronic to Neutral Aminoborylene Ligands, Angew. Chem. Int. Ed. 2014, 53, 2240–2244.

  45. H. Braunschweig, R. D. Dewhurst, C. Hörl, A. K. Phukan, F. Pinzner, S. Ullrich, Direct Hydroboration of B=B Double Bonds: a Mild and Diastereoselective Strategy for the Proliferation of B–B Single Bonds, Angew. Chem. Int. Ed. 2014, 53, 3241–3244.

  46. S. Bertsch, R. Bertermann, H. Braunschweig, A. Damme, R. D. Dewhurst, A. K. Phukan, C. Saalfrank, A. Vargas, B. Wennemann, Q. Ye, Metal-Only Lewis Pairs by Reversible Insertion of Ruthenium and Osmium Fragments into Metal-Boron Double Bonds, Angew. Chem. Int. Ed. 2014, 53, 4240–4243.

  47. H. Braunschweig, A. Damme, R. D. Dewhurst, T. Kramer, I. Krummenacher, A. K. Phukan Short Survey of the Chemical Reduction Behaviour of the Base-Stabilized Iron Dichloroboryl Complexes [(η5-C5Me5)Fe(CO)2BCl2(LB)], Organometallics 2014, 33, 604–606.

  48. H. Braunschweig, T. Dellermann, R. D. Dewhurst, W. C. Ewing, K. Hammond, J. O. C. Jimenez-Halla, T. Kramer, I. Krummenacher, J. Mies, A. K. Phukan, A. Vargas, Metal-Free Binding and Coupling of Carbon Monoxide at a Boron-Boron Triple Bond, Nat. Chem. 2013, 5, 1025–1028.

  49. U. Gogoi, A. K. Guha and A. K. Phukan, Tracing the Route to Ammonia: A Theoretical Study on the Possible Pathways for Dinitrogen Reduction Using Tripodal Complexes of Iron, Chem. Eur. J. 2013, 19, 11077–11089.

  50. A. K. Phukan, A. K. Guha, S. Sarmah and R. D. Dewhurst, Electronic and Ligand Properties of Annelated Normal and Abnormal (Mesoionic) N‑Heterocyclic Carbenes: A Theoretical Study, J. Org. Chem. 2013, 78, 11032−11039.

  51. S. Sarmah, A. K. Guha, A. K. Phukan, A. Kumar and S. R. Gadre, Stabilization of Si(0) and Ge(0) Compounds by Different Silylenes and Germylenes: A Density Functional and Molecular Electrostatic Study, Dalton Trans. 2013, 42, 13200–13209.

  52. A. K. Guha, U. Gogoi and A. K. Phukan, Revisiting the Reactivity of Different Carbon Bases: A Theoretical Study, Int. J. Quant. Chem. 2013, 113, 2471–2477.

  53. A. K. Phukan, A. K. Guha and S. Sarmah, Ligand Properties of Boron Substituted Five, Six and Seven Membered Heterocyclic Carbenes: A Theoretical Study, Organometallics 2013, 32, 3238–3248.

  54. S. Sarmah, A. K. Guha and A. K. Phukan, Donor-Acceptor Complexes of Normal and Abnormal N-Heterocyclic Carbenes with Group 13 (B, Al, Ga) Elements: A Combined DFT and Atoms-in-Molecules Study, Eur. J. Inorg. Chem. 2013, 3233–3239.

  55. A. K. Phukan and A. K. Guha, Stabilization of Cyclic and Acyclic Carbon(0) Compounds by Differential Coordination of Heterocyclic Carbenes : A Theoretical Assessment, Dalton Trans. 2012, 41, 8973–8981.

  56. A. K. Guha and A. K. Phukan, Do Carbenes have “Hidden” Carbon (0) Character? Revisiting the Electronic Structure of 2,2'-Bipyridyl Carbene, Chem. Eur. J. 2012 , 18, 4419–4425.

  57. A. K. Guha, B. Konwar, S. Sarmah and A. K. Phukan, Effect of Substituents at the Heteroatom on the Structure and Ligating Properties of Carbodicarbenes and its Silicon Analogs: A Theoretical Study, Theor. Chem. Acc. 2012, 131, 1134.

  58. U. Gogoi, A. K. Guha and A. K. Phukan, Nature of Intramolecular Metal-Metal Interactions in Supported Group 4-Group 9 and Group 6-Group 9 Heterobimetallic Complexes: A Combined Density Functional Theory and Topological Study, Organometallics 2011, 30, 5991–6002.

  59. A. K. Guha and A. K. Phukan, Why Vanadium Complexes Perform Poorly in Comparison to Related Molybdenum Complexes in the Catalytic Reduction of Dinitrogen to Ammonia (Schrock Cycle): A Theoretical Study, Inorg. Chem. 2011, 50, 8826–8833.

  60. A. K. Phukan and A. K. Guha, Nature of Intramolecular Transannular Interaction in Group 13 Atranes: A Theoretical Study,  Inorg. Chem. 2011, 50, 1361–1367.

  61. A. K. Phukan and A. K. Guha,  Nature of Transannular Intramolecular Interactions in Group 4 and 6 Metallatranes: A Combined DFT and AIM Study, Inorg. Chem. 2010, 49, 9884–9890.

  62. A. K. Guha, C. Das and A. K. Phukan, Heterocyclic Carbenes Of Diverse Flexibility: A Theoretical Insight, J. Organomet. Chem. 2010, 696, 586–593.

  63. A. K. Guha and A. K. Phukan, Theoretical Study on the Mechanism of Catalytic Reduction of Hydrazine to Ammonia Mediated by Vanadium (III) Thiolate Complexes, Inorganica Chimica Acta 2010, 363, 3270–3273.

  64.  A. K. Guha, S. Sarmah and A. K. Phukan, Effect of substituents at the heteroatom on the structure and ligating properties of heterocyclic carbene, silylene, germylene and abnormal carbene:A theoretical study, Dalton Trans. 2010, 39, 7374–7383.

  65. A. K. Phukan, A. K. Guha and B. Silvi, Is Delocalization a Prerequisite for Stability of Ring Systems: A Case Study of Some Inorganic Rings, Dalton Trans. 2010, 39, 4126–4137.

  66. P. Das, P. P. Sarmah, M. Borah and A. K. Phukan, Low-spin, mononuclear, Fe(III) complexes with P,N donor hemilabile ligands: A combined experimental and theoretical study, Inorganica  Chimica Acta 2009, 362, 500–5011.

  67. A. J. Thakur, S. Das and A. K. Phukan, Replay of Amide Type Resonance in 6-[(Dimethylamino)methylene]1,3-dimethylamino -uracil: A Dynamic NMR and Density Functional Theory Study, J. Mol. Struct. 2009, 929, 134–140.

  68. E. D. Jemmis, P. Parameswaran and A. K. Phukan, Binuclear Organometallic Compounds Containing Planar Tetra Coordinated Carbon Atoms: Theoretical Study on Geometrical and Bonding Patterns, Mol. Phys. 2005, 103, 897–903.

  69. A. K. Phukan, Rashmi P. Kalagi, Shridhar R. Gadre, and E. D. Jemmis, Structure,Reactivity and Aromaticity of Acenes and Their BN Analogues : A Density Functional and Electrostatic Investigation, Inorg. Chem. 2004, 43, 5824–5832.

  70. E.D. Jemmis, A.K. Phukan, H. Jiao and U. Rosenthal, Structure and Neutral Homoaromaticity of Metallacyclopentene, pentadiene, pentyne and pentatriene: A Density Functional Study, Organometallics 2003, 22, 4958–4965.

  71. K. T. Giju, A. K. Phukan and E. D. Jemmis, Stabilization of Tricoordinate Pyramidal Boron: Theoretical Studies on CBSiH5, BSi2H5, CBGeH5, and CBSnH5, Angew. Chem. Int. Ed. 2003, 42, 539–542.

  72. E. D. Jemmis, A. K. Phukan and K. T. Giju, Dependence of the Structure and Stability of Cyclocumulenes and Cyclopropenes on the Replacement of the CH2 Group by Titanocene and Zirconocene: A Density Functional Theory Study, Organometallics 2002, 21, 2254–2261.

  73. E. D. Jemmis, A. K. Phukan and U. Rosenthal, Structure and bonding of metallacyclocumulenes, radialenes, butadiyne complexes and their possible interconversion: a theoretical study, J. Organomet. Chem. 2001, 635, 204–211.

  74. B. Kiran, A. K. Phukan and E. D. Jemmis, Is Borazine Aromatic? Unusual Parallel Behavior between Hydrocarbons and Corresponding B-N Analogues, Inorg. Chem. 2001, 40, 3615–3618.

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