Publications from IIT Mandi


47B. Devi, A. Bhardwaj, D. Gambhir, B. Roy, A. Karmakar, G. Dey, A. Jain, B. Mondal*, R. R. Koner*; Cu(II)-Based Coordination Polymer as a Pristine Form Usable Electrocatalyst for Oxygen Reduction Reaction: Experimental Evaluation and Theoretical Insights into Biomimetic Mechanistic Aspects, Inorg. Chem. 2022 (in press). (Read)


46Y. N. Aher, B. Mondal*, and A. B. Pawar*; Cp*Co(III)-Catalyzed C–H Functionalization Mediated by Oxidizing Directing Groups Toward the Synthesis of Heterocycles, iHandbook of C–H Functionalization, 2022, Ed. Debabrata Maiti (in press).


45. M. Bera, K. Keshari, A. Bhardwaj, G. Gupta, B. Mondal*, and S. Paria,* Electrocatalytic Water Oxidation Activity of Molecular Copper Complexes: Effect of Redox-Active Ligands, Inorg. Chem., 2022, 61, 7, 3152. (Read)


44. N. Soni,   S. Singh, S. Sharma, G. Batra, K. Kaushik, C. Rao, N. C. Verma, B. Mondal*,  A. Yadav,* and  C. K. Nandi,* Absorption and Emission of Light in Red Emissive Carbon Nanodots, Chem. Sci., 2021, 12, 3615 (Read)  


43. D. Gambhir, B. Mondal*, R. R. Koner*, Molecular-level Insights into Self-Assembly Driven Enantioselective Recognition Process, Chem. Comm., 2021, 57, 2535 (Read) 


42. L. Roy‡, B. Mondal‡, S. Ye, Computational mechanistic insights into non-noble-metal-catalysed CO2 conversion, Dalton Trans. 2020, 49, 16608-16616. (Read)

‡Joint First Author


41. L. Roy, B. Mondal, F Neese, S Ye; "Theoretical Approach to Homogeneous Catalytic Reduction of CO2: Mechanistic Understanding to Build New Catalysts" in Carbon Dioxide Electrochemistry: Homogeneous and Heterogeneous Catalysis, 2020, Eds. Marc Robert, Cyrille Costentin, Kim Daasbjerg, Chapter 5 (Read)

Previous Publications

40.    Mondal, B.; Ye, S. Hidden Ligand Noninnocence: A Combined Spectroscopic and Computational Perspective. Coord. Chem.           Rev. 2020, 213115.‡ (Link)

         ‡Special Issue dedicated to Prof. G. K. Lahiri’s 60th Birthday


39.    Agasti, S.; Mondal, B.; Achar, T. K.; Sinha, S. K.; Anjana, S S.; Szabo, K. J.; Schoenebeck, F.; Maiti, D. Orthogonal Selectivity in C–          H Olefination: Synthesis of Branched Vinylarene with Unactivated Aliphatic Substitution. ACS Catal. 2019, 9, 9606−9613.



38.    Chang, H-C.‡; Mondal, B.‡; Fang, H.; Neese, F.; Bill, E.; Ye, S. EPR Signature of Tetragonal Low Spin Iron(V)-Nitrido and -Oxo            Complexes Derived from the Electronic Structure Analysis of Heme and Non-Heme Archetypes. J. Am. Chem. Soc. 2019,                141, 2421-2434. (Link) 

         ‡Joint First Author


37.    Roy, L.; Al-Afyouni, M. H.; DeRosha, D. E.; Mondal, B.; Bill, E.; Brennessel, W. W.; Neese, F.; Ye, S.; Holland, P. L. Mechanism of            Reduction of CO2 by a Masked Two-Coordinate Cobalt(I) Complex Through an Isolable Oxodicobalt(II) Species. Chem.                      Sci. 2019, 10, 918-929. (Link) 


36.    Mondal, B.; Neese, F.; Ye, S. “Computational Insights into Chemical Reactivity and Road to Catalyst Design: The Paradigm of          CO2 Hydrogenation” in Non-Noble Metal Catalysis: Molecular Approaches and Reactions, Eds. Gebbink, R. J. M. K.;  Moret,              M‐E, Wiley VCH, 2018, pp. 33-48)‡ (Link)

         ‡Invited Book Chapter


35.    Mondal, B.; Bill, E.; Neese, F.; Ye, S. Electronic Structure Contributions of Non-Heme Oxo-Iron(V) Complexes to the                            Reactivity. J. Am. Chem. Soc. 2018, 140, 9531−9544. (Link) 

34.    Kupper, C.‡; Mondal, B.‡; Serrano-Plana, J.; Klawitter, I.; Neese, F.; Costas, M.; Ye, S.; Meyer, F. Non-ClassicalSingle-State                  Reactivity of an Oxo-Iron(IV) Complex Confined to Triplet Pathways. J. Am. Chem. Soc. 2017, 139, 8939−8949. (Link) 

         ‡Joint First Author


33.    Ye, S.; Kupper, C.; Meyer, S.; Andris, E.; Navrátil, R.; Krahe, O.; Mondal, B.; Atanasov, M.; Bill, E.; Roithová, J.; Meyer, F.; Neese, F.          Magnetic Circular Dichroism Evidence for an Unusual Electronic Structure of a Tetracarbene−Oxoiron(IV) Complex. J. Am.                 Chem. Soc. 2016, 138, 14312-14325. (Link) 


32.    Mondal, B.; Roy, L.; Neese, F.; Ye, S. High-Valent Iron-Oxo and -Nitrido Complexes: Bonding and Reactivity. Isr. J. Chem. 2016,          56, 763-772. (Link)                                   


31.    Mondal, B.; Neese, F.; Ye, S. Toward Rational Design of 3d Transition Metal Catalysts for CO2 Hydrogenation Based on                      Insights into Hydricity-Controlled Rate-Determining Steps. Inorg. Chem. 2016, 55, 5438-5444. (Link) 


30.    Mondal, B.; Neese, F.; Ye, S. Control in the Rate-Determining Step Provides a Promising Strategy To Develop New Catalysts            for CO2 Hydrogenation: A Local Pair Natural Orbital Coupled Cluster Theory Study. Inorg. Chem. 2015, 54, 7192-7198. (Link)


29.    Mondal, B.; Song, J.; Neese, F.; Ye, S.  Bio-inspired mechanistic insights into CO2 reduction. Curr. Op. Chem. Biol. 2015, 25,                103-109. (Link) 


28.    Mondal, B.; Wilkes, R. D.; Percy, J. M.; Tuttle, T.; Black, R. J. G.; North, C. Towards a quantitative understanding of palladium              metal scavenger performance: an electronic structure calculation approach. Dalton Trans. 2014, 43, 469-478. (Link) 


27.    Brown, J. A.; Cochrane, A. R.; Irvine, S.; Kerr, W. J.; Mondal, B.; Parkinson, J. A.; Paterson, L. C.; Reid, M.; Tuttle, T.; Andersson, S.;          Nilsson, G. N.  The Synthesis of Highly Active Iridium(I) Complexes and their Application in Catalytic Hydrogen Isotope                      Exchange. Adv. Synth. Catal. 2014, 356, 3551-3562.‡ (Link)

         ‡Inside Cover


26.    Zhou, S.; Anderson, G. M.; Mondal, B.; Doni, E.; Ironmonger, V.; Kranz, M.; Tuttle, T.; Murphy, J. A. Organic super-electron-                    donors: initiators in transition metal-free haloarene-arene coupling. Chem. Sci. 2014, 5, 476-482.‡ (Link)

         ‡Cover Article


25.    Cochrane, A. R.; Idziak, C.; Kerr, W. J.; Mondal, B.; Paterson, L. C.; Tuttle, T.; Andersson, S.; Nilsson, G. N. Practically convenient          and industrially-aligned methods for iridium-catalysed hydrogen isotope exchange processes. Org. Biomol. Chem. 2014, 12,          3598-3603. (Link) 

24.    Doni, E.; Mondal, B.; O’Sullivan, S.; Tuttle, T.; Murphy, J. A.  Overturning Established Chemoselectivities: Selective Reduction            of Arenes over Malonates and Cyanoacetates by Photoactivated Organic Electron Donors. J. Am. Chem. Soc. 2013, 135,                    10934-109.


23.    Sen, K.; Mondal, B.; Pakhira, S.; Sahu, C.; Ghosh, D.; Das, A. K. Association reaction between SiH3 and H2O2: a computational            study of the reaction mechanism and kinetics. Theor. Chem. Acc. 2013, 132, 1375-1391.


22.    Sahu, C.; Sen, K.; Pakhira, S.; Mondal, B.; Das, A. K.  Binding affinity of substituted ureido-benzenesulfonamide ligands to the            carbonic anhydrase receptor: A theoretical study of enzyme inhibition. J. Comput. Chem. 2013, 34, 1907-1916. 


21.    Pakhira, S.; Mandal, D.; Mondal, B.; Das, A. K. Theoretical study of spectroscopy, interaction, and dissociation of linear and T-            shaped isomers of RgClF (Rg = He, Ne, and Ar) van der Waals complexes. Struct. Chem. 2012, 23, 681-692. 


20.    Mandal, D.; Mondal, B.; Das, A. K.  Nucleophilic Degradation of Fenitrothion Insecticide and Performance of Nucleophiles: A            Computational Study. J. Phys. Chem. A 2012, 116, 2536-2546. 


19.    Mondal, B.; Ghosh, D.; Das, A. K. Theoretical study of [Si,O,C,O] species: Prediction of new species on triplet potential energy          surface. Int.  J. Quantum Chem. 2011, 111, 606-615. 


18.    Mondal, B.; Mandal, D.; Das, A. K. Pyrolysis of tert-Butyl tert-Butanethiosulfinate, t-BuS(O)St-Bu: A Computational                              Perspective of the Decomposition Pathways. J. Phys. Chem. A 2011, 115, 3068-3078. 


17.    Pakhira, S.; Mondal, B.; Das, A. K.  Spectroscopic properties of I2-Rg (Rg = He, Ne, Ar) van der Waals complexes. Chem. Phys.          Lett. 2011, 505, 81-86.


16.    Bagchi, S.; Bhattacharyya, I.; Mondal, B.; Das, A. K.  Structure, stability and energetics of ionic arsenic-water complexes. Mol.             Phys. 2011, 109, 933-941. 


15.    Mandal, D.; Mondal, B.; Das, A. K.  The association reaction between C2H and 1-butyne: a computational chemical kinetics              study. Phys. Chem. Chem. Phys. 2011, 13, 4583-4595. 


14.    Ghosh, D.; Mondal, B.; Bagchi, S.; Kumar Das, A.  Isomers of OCS and their reaction with H2O on singlet potential energy                  surface. Mol. Phys. 2010, 108, 3353-3364. 


13.    Mandal, D.; Mondal, B.; Das, A. K.  Isomerization and Decomposition of a Model Nerve Agent: A Computational Analysis of                the Reaction Energetics and Kinetics of Dimethyl Ethylphosphonate. J. Phys. Chem. A 2010, 114, 10717-10725. 


12.    Mondal, B.; Ghosh, D.; Das, A. K. Computational study on the doublet [H, S, Si, O] isomers: Structure, stability and                                dissociation. J. Mol. Struct. THEOCHEM 2010, 955, 78-83. (IF: 1.443)


11.    Bhattacharyya, I.; Mondal, B.; Das, A. K. Structure, stability and dissociation of silanitriles RSiN (R = H2B, H2N, H2P). Struct.                Chem. 2010, 21, 947-954. 


10.    Mondal, B.; Mandal, D.; Ghosh, D.; Das, A. K.  Computational Study on the Growth of Gallium Nitride and a Possible Source of          Oxygen Impurity. J. Phys. Chem. A 2010, 114, 5016-5025. 


9.      Bagchi, S.; Mondal, B.; Ghosh, D.; Das, A. K.  Arsine and its fluoro, chloro derivatives: a computational thermochemical                      study. Mol. Phys. 2010, 108, 1-11. 


8.      Bhattacharyya, I.; Mondal, B.; Bera, N. C.; Das, A. K. Structures and Dissociation of Cyanogen Halides BrCN and ICN. Int. J.                  Quantum Chem. 2010, 110, 1165-1171. 


7.      Mondal, B.; Ghosh, D.; Das, A. K.  New molecular species of potential interest to interstellar chemistry: A theoretical study of            MgSiN, MgNSi and related species. Chem. Phys. 2009, 364, 105-110. 


6.      Ghosh, D.; Mondal, B.; Kumar Das, A. Spectroscopy and dissociation of sulfuryl halides SO2X2 (X=F, Cl). Mol. Phys. 2009, 107,            1811-1816. 


5.      Mondal, B.; Ghosh, D.; Das, A. K. Thermochemistry for silicic acid formation reaction: Prediction of new reaction                                  pathway. Chem. Phys. Lett. 2009, 478, 115-119. 


4.      Ghosh, D.; Mondal, B.; Das, A. K.  Theoretical study of spectroscopy and dissociation of SO2Br2 and SO2I2. Chem. Phys.                       Lett. 2009, 477, 28-31. 


3.      Mondal, B.; Bhattacharyya, I.; Ghosh, D.; Das, A. K.  Potential energy surface and thermochemistry for the direct gas phase              reaction of germane and water. Struct. Chem.  2009, 20, 851-858. 


2.      Mondal, B.; Bhattacharyya, I.; Bera, N. C.; Das, A. K.  Dissociation and thermochemistry of methylsilanitrile and silylsilanitrile:            implications for the chemistry of silicon in interstellar medium. Mol. Phys. 2009, 107, 157-164. 


1.      Mondal, B.; Bera, N. C.; Das, A. K.  Stability, spectroscopic constants, and dissociation of CO2+: A theoretical study. Int. J.                    Quantum Chem. 2009, 109, 469-476.