Search Results - "Janardanan, Deepa"

Exchange-enhanced reactivity in bond activation by metal–oxo enzymes and synthetic reagents by Shaik, Sason, Chen, Hui, Janardanan, Deepa

“…Principles based on overlaps and interactions between bonding and antibonding orbitals are known to control chemical reactivity. This Perspective discusses…”
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A Theory for Bioinorganic Chemical Reactivity of Oxometal Complexes and Analogous Oxidants: The Exchange and Orbital-Selection Rules by Usharani, Dandamudi, Janardanan, Deepa, Li, Chunsen, Shaik, Sason

“…Over the past decades metalloenzymes and their synthetic models have emerged as an area of increasing research interest. The metalloenzymes and their synthetic…”
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Mixed-Valent Metals Bridged by a Radical Ligand:  Fact or Fiction Based on Structure-Oxidation State Correlations by Sarkar, Biprajit, Patra, Srikanta, Fiedler, Jan, Sunoj, Raghavan B, Janardanan, Deepa, Lahiri, Goutam Kumar, Kaim, Wolfgang

“…Electron-rich Ru(acac)2 (acac- = 2,4-pentanedionato) binds to the π electron-deficient bis-chelate ligands L, L = 2,2‘-azobispyridine (abpy) or…”
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Nonheme iron-oxo and -superoxo reactivities: O2 binding and spin inversion probability matter by Cho, Kyung-Bin, Chen, Hui, Janardanan, Deepa, de Visser, Sam P, Shaik, Sason, Nam, Wonwoo

“…DFT calculated barriers for C-H activation of 1,4-cyclohexadiene by nonheme iron(IV)-oxo and iron(III)-superoxo species show that the experimental trends can…”
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Density Functional Theory Investigations on Sulfur Ylide Promoted Cyclopropanation Reactions:  Insights on Mechanism and Diastereoselection Issues by Janardanan, Deepa, Sunoj, Raghavan B

“…The mechanism and diastereoselectivity of synthetically useful sulfur ylide promoted cyclopropanation reactions have been studied using the density functional…”
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Theoretical and Experimental Evidence for a New Kind of Spin-Coupled Singlet Species: Isomeric Mixed-Valent Complexes Bridged by a Radical Anion Ligand by Sarkar, Biprajit, Patra, Srikanta, Fiedler, Jan, Sunoj, Raghavan B., Janardanan, Deepa, Mobin, Shaikh M., Niemeyer, Mark, Lahiri, Goutam Kumar, Kaim, Wolfgang

“…Valencies get remix: A unique kind of electronic structure (Mn+0.5)(μ‐L.−)(Mn+0.5) which was previously discussed only for metal–ligand charge‐transfer (MLCT)…”
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Degradation mechanism of trans-2-hexenal in the atmosphere by Shashikala, K., Janardanan, Deepa

“…[Display omitted] •Theoretical investigation on removal mechanism of an unsaturated aldehyde (trans-2-hexenal) in the atmosphere.•Modelling of energetic…”
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Hydroxyl radical scavenging activity of melatonin and its related indolamines by Purushothaman, Aiswarya, Sheeja, Achutha Anil, Janardanan, Deepa

“…The hydroxyl radical (•OH) scavenging activities of Melatonin, an endogenously produced neurohormone and its related indolamines like -acetyl tryptophan (NAT)…”
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Generation of 3-aminopropanamide and its cluster formation with nucleation precursors- a theoretical exploration by Aswathi, J., Janardanan, Deepa

“…Aminoamides are formed in the atmospheric environments by the auto-oxidation of the parent diamines. In this work, the oxidation chemistry of diamine…”
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Catalytic effects on decomposition of formic acid in the atmosphere – A kinetic and thermochemical investigation by Shashikala, K., Ashna, K., Aswathi, J., Janardanan, Deepa

“…[Display omitted] •Large reduction in barriers noticed for the catalyst assisted decomposition of formic acid.•Dehydration is the preferred route for all…”
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Theoretical exploration of the antioxidant activity of honokiol and magnolol by Sharanya, J., Purushothaman, Aiswarya, Janardanan, Deepa, Koley, Kuntal

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How Does Tunneling Contribute to Counterintuitive H-Abstraction Reactivity of Nonheme Fe(IV)O Oxidants with Alkanes? by Mandal, Debasish, Ramanan, Rajeev, Usharani, Dandamudi, Janardanan, Deepa, Wang, Binju, Shaik, Sason

“…This article addresses the intriguing hydrogen-abstraction (H-abstraction) and oxygen-transfer (O-transfer) reactivity of a series of nonheme…”
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Does the TauD Enzyme Always Hydroxylate Alkanes, While an Analogous Synthetic Non-Heme Reagent Always Desaturates Them? by Usharani, Dandamudi, Janardanan, Deepa, Shaik, Sason

“…This theoretical work addresses the mechanistic switch between hydroxylase (alcohol formation) and desaturase (olefin formation) activities during alkane…”
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Antioxidant activity of caffeic acid: thermodynamic and kinetic aspects on the oxidative degradation pathway by Purushothaman, Aiswarya, Babu, Smrithi S, Naroth, Surya, Janardanan, Deepa

“…Caffeic acid is a phenolic secondary metabolite from plants, which is known for its antioxidant properties. The effective mitigation of methanol-induced…”
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The Origins of Dramatic Axial Ligand Effects: Closed-Shell MnVO Complexes Use Exchange-Enhanced Open-Shell States to Mediate Efficient H Abstraction Reactions by Janardanan, Deepa, Usharani, Dandamudi, Shaik, Sason

“…Spin‐state effects: In [(Cz)MnVO] complexes, even with singlet closed‐shell ground states, the reactive state is the open‐shell triplet B state (SB=1) that has…”
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The origins of dramatic axial ligand effects: closed-shell Mn(V)O complexes use exchange-enhanced open-shell States to mediate efficient H abstraction reactions by Janardanan, Deepa, Usharani, Dandamudi, Shaik, Sason

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Experimental and theoretical studies of azo derivatives in terms of different donors, acceptors and position isomerism: Synthesis, characterization and a combined electronic absorption, electrochemical and DFT study by Mohan A, Keerthi, Purushothaman, Aiswarya, Janardanan, Deepa, Haridas, Karickal R.

“…•Eight azo derivatives with two donors and four acceptors have been synthesized.•Characterization carried out by using 1H, 13C- NMR, HRMS Spectroscopies.•Both…”
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Nonheme Iron Oxidant Formed in the Presence of H2O2 and Acetic Acid Is the Cyclic Ferric Peracetate Complex, Not a Perferryloxo Complex by Wang, Yong, Janardanan, Deepa, Usharani, Dandamudi, Han, Keli, Que, Lawrence, Shaik, Sason

“…Oxidative C–H bond activation is a transformation of fundamental and practical interest, particularly if it can be carried out with high regio- and…”
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Curcumin analogues with improved antioxidant properties: A theoretical exploration by Purushothaman, Aiswarya, Teena Rose, K.S., Jacob, Jesni M., Varatharaj, Rajapandian, Shashikala, K., Janardanan, Deepa

“…•Radical scavenging mechanism of structural analogues of curcumin are explored.•Hydrogen atom transfer (HAT) reactivity with •OH and •OOH radicals is…”
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Modeling C–H Abstraction Reactivity of Nonheme Fe(IV)O Oxidants with Alkanes: What Role Do Counter Ions Play? by Janardanan, Deepa, Usharani, Dandamudi, Chen, Hui, Shaik, Sason

“…It is shown that the addition of ClO4 – counterions to [N4PyFeO]2+ enables us to avoid the anomalies associated with the self-interaction error in DFT and to…”
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