Search Results - "Mallick, Dibyendu"

Kinetic Isotope Effect Determination Probes the Spin of the Transition State, Its Stereochemistry, and Its Ligand Sphere in Hydrogen Abstraction Reactions of Oxoiron(IV) Complexes by Mandal, Debasish, Mallick, Dibyendu, Shaik, Sason

“…Conspectus This Account outlines interplay of theory and experiment in the quest to identify the reactive-spin-state in chemical reactions that possess a few…”
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Kinetic Isotope Effect Probes the Reactive Spin State, As Well As the Geometric Feature and Constitution of the Transition State during H‑Abstraction by Heme Compound II Complexes by Mallick, Dibyendu, Shaik, Sason

“…What do experimentally measured kinetic isotope effects (KIEs) tell us about H-abstraction reactions with multispin-state reactivity options? Using DFT…”
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Theory Revealing Unusual Non-Rebound Mechanisms Responsible for the Distinct Reactivities of OMnIVO and [HO–MnIV–OH]2+ in C–H Bond Activation by Mallick, Dibyendu, Shaik, Sason

“…This article uses theory to address the origins of the reactivity differences between MnIVO and MnIV–OH complexes, having identical ligand spheres and metal…”
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Privileged Role of Thiolate as the Axial Ligand in Hydrogen Atom Transfer Reactions by Oxoiron(IV) Complexes in Shaping the Potential Energy Surface and Inducing Significant H‑Atom Tunneling by Klein, Johannes E. M. N, Mandal, Debasish, Ching, Wei-Min, Mallick, Dibyendu, Que, Lawrence, Shaik, Sason

“…An H/D kinetic isotope effect (KIE) of 80 is found at −20 °C for the oxidation of 9,10-dihydro­anthracene by [FeIV(O)­(TMCS)]+, a complex supported by the…”
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Which One Is Preferred: Myers−Saito Cyclization of Ene-Yne-Allene or Garratt−Braverman Cyclization of Conjugated Bisallenic Sulfone? A Theoretical and Experimental Study by Basak, Amit, Das, Sanket, Mallick, Dibyendu, Jemmis, Eluvathingal D

“…A competitive scenario between Myers−Saito (MS) and Garratt−Braverman (GB) cyclization has been created in a molecule. High-level computations indicate a…”
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Dibenzoheterole-Fused s -Indacenes by Saha, Hemonta Kumar, Mallick, Dibyendu, Das, Soumyajit

“…Heterole (pyrrole, thiophene, furan, thiophene-S,S-dioxide)-fused s-indacenes are known for their enhanced paratropic ring-current strength. However, the…”
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Oriented (Local) Electric Fields Drive the Millionfold Enhancement of the H‐Abstraction Catalysis Observed for Synthetic Metalloenzyme Analogues by Stuyver, Thijs, Ramanan, Rajeev, Mallick, Dibyendu, Shaik, Sason

“…This contribution follows the recent remarkable catalysis observed by Groves et al. in hydrogen‐ion reactions by a) an oxoferryl porphyrin radical‐cation…”
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A Thiophenoradialene-Embedded Polycyclic Heteroterphenoquinone Exhibiting Dominant Antiaromatic Traits by Sharma, Priyank Kumar, Mallick, Dibyendu, Das, Soumyajit

“…A thiophenoradialene-embedded polycyclic heteroterphenoquinone (PHTPQ) derivative of diindeno­[1,2-b:2′,1′-d]­thiophene-2,8-dione, with antiaromatic…”
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TITAN: A Code for Modeling and Generating Electric Fields—Features and Applications to Enzymatic Reactivity by Stuyver, Thijs, Huang, Jing, Mallick, Dibyendu, Danovich, David, Shaik, Sason

“…We present here a versatile computational code named “elecTric fIeld generaTion And maNipulation (TITAN),” capable of generating various types of external…”
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Divergent Synthesis of Chelating Aziridines and Cyclic(Alkyl)(Amino)Carbenes (CAACs) from Pyridyl‐Tethered Robust Azomethine Ylides by Baguli, Sudip, Sarkar, Subham, Nath, Soumajit, Mallick, Dibyendu, Mukherjee, Debabrata

“…Azomethine ylides are typically in situ generated synthons for making N‐heterocycles through cycloaddition reactions. But an offbeat aspect about them is the…”
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Dominating Antiaromatic Character of as-Indacene Decides Overall Properties of a Formally Aromatic Dicyclopenta[c]fluorenothiophene by Sharma, Priyank Kumar, Mallick, Dibyendu, Sharma, Himanshu, Das, Soumyajit

“…Dicyclopenta­[c]­fluorenothiophene 5 was synthesized as the isoelectronic polycyclic heteroarene analogue of an as-indacenodifluorene with a (4n +…”
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A Bifunctional NHC-Aryloxido Titanium Catalyst for the Ring-Opening Polymerization of ε‑Caprolactone and an Unusual Fragmentation of Its Ligand Backbone by Goswami, Santu, Mandal, Pranay, Mallick, Dibyendu, Mukherjee, Debabrata

“…N-Heterocyclic carbenes (NHCs) with a methylene-linked aryloxide side arm constitute a flexible bidentate ligand platform whose usability is partly hindered as…”
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An Imidazolium Salt That Uncharacteristically Avoids the Imminent Deprotonation of Its Acidic 2‑H Proton by KN(SiMe3)2 by Goswami, Santu, Sarkar, Subham, Mallick, Dibyendu, Mukherjee, Debabrata

“…KN­(SiMe3)2, a non-nucleophilic strong base, rarely misses deprotonating an imidazolium-2-H to give its N-heterocyclic carbene (NHC). We report a rare case of…”
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Constructing 1‑Ethoxyphenanthro[9,10‑e]acephenanthrylene for the Synthesis of a Polyaromatic Hydrocarbon Containing a Formal Azulene Unit by Sharma, Priyank Kumar, Babbar, Akanksha, Mallick, Dibyendu, Das, Soumyajit

“…peri-Acenoacenes are attractive synthetic targets, but their non-benzenoid isomeric counterparts were unnoticed. 1-Ethoxyphenanthro­[9,10-e]­acephenanthrylene…”
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Computation Sheds Insight into Iron Porphyrin Carbenes’ Electronic Structure, Formation, and N–H Insertion Reactivity by Sharon, Dina A, Mallick, Dibyendu, Wang, Binju, Shaik, Sason

“…Iron porphyrin carbenes constitute a new frontier of species with considerable synthetic potential. Exquisitely engineered myoglobin and cytochrome P450…”
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Fluorenyl-tethered N-heterocyclic carbene: An effective ancillary support for heteroleptic magnesium organometallics by Mondal, Sumana, Sarkar, Subham, Mallick, Dibyendu, Mukherjee, Debabrata

“…Synopsis: Magnesium organometallics on a fluorenyl-tethered NHC in both neutral and anionic form is reported. The anionic version provides an effective kinetic…”
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6,6'-Biindeno[1,2- b ]fluorene: an open-shell indenofluorene dimer by Sharma, Himanshu, Jana, Palash, Mallick, Dibyendu, Bandyopadhyay, Subhajit, Das, Soumyajit

“…Nakano et al. reported that the antiaromatic indenofluorene (IF) isomers are diradicaloid molecules having varying degrees of open-shell character, with…”
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External Electric Fields Interrupt the Concerted Cope Rearrangement of Semibullvalene by Laconsay, Croix J, Mallick, Dibyendu, Shaik, Sason

“…The topic of this paper is whether the mechanism of the degenerate Cope rearrangement of semibullvalene can be affected by the presence of electrostatic…”
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The Natural Products Withaferin A and Withanone from the Medicinal Herb Withania somnifera Are Covalent Inhibitors of the SARS-CoV‑2 Main Protease by Chakraborty, Shayantani, Mallick, Dibyendu, Goswami, Mausumi, Guengerich, F. Peter, Chakrabarty, Anindita, Chowdhury, Goutam

“…The current COVID-19 pandemic caused by the severe acute respiratory syndrome coronavirus-2 (SARS-CoV-2) created a global health crisis. The ability of…”
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Theory Revealing Unusual Non-Rebound Mechanisms Responsible for the Distinct Reactivities of O═Mn IV ═O and [HO–Mn IV –OH] 2+ in C–H Bond Activation by Mallick, Dibyendu, Shaik, Sason

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