Search results for: Rehin Sulay

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Sulay</title> <meta name="description" content="Search results for: Rehin Sulay"> <meta name="keywords" content="Rehin Sulay"> <meta name="viewport" content="width=device-width, initial-scale=1, minimum-scale=1, maximum-scale=1, user-scalable=no"> <meta charset="utf-8"> <link href="https://cdn.waset.org/favicon.ico" type="image/x-icon" rel="shortcut icon"> <link href="https://cdn.waset.org/static/plugins/bootstrap-4.2.1/css/bootstrap.min.css" rel="stylesheet"> <link href="https://cdn.waset.org/static/plugins/fontawesome/css/all.min.css" rel="stylesheet"> <link href="https://cdn.waset.org/static/css/site.css?v=150220211555" rel="stylesheet"> </head> <body> <header> <div class="container"> <nav class="navbar navbar-expand-lg navbar-light"> <a class="navbar-brand" href="https://waset.org"> <img src="https://cdn.waset.org/static/images/wasetc.png" alt="Open Science Research Excellence" title="Open Science Research Excellence" /> </a> <button class="d-block d-lg-none navbar-toggler ml-auto" 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id="custom-search-input"> <div class="input-group"> <i class="fas fa-search"></i> <input type="text" class="search-query" name="q" placeholder="Author, Title, Abstract, Keywords" value="Rehin Sulay"> <input type="submit" class="btn_search" value="Search"> </div> </div> </form> </div> </div> <div class="row mt-3"> <div class="col-sm-3"> <div class="card"> <div class="card-body"><strong>Commenced</strong> in January 2007</div> </div> </div> <div class="col-sm-3"> <div class="card"> <div class="card-body"><strong>Frequency:</strong> Monthly</div> </div> </div> <div class="col-sm-3"> <div class="card"> <div class="card-body"><strong>Edition:</strong> International</div> </div> </div> <div class="col-sm-3"> <div class="card"> <div class="card-body"><strong>Paper Count:</strong> 2</div> </div> </div> </div> <h1 class="mt-3 mb-3 text-center" style="font-size:1.6rem;">Search results for: Rehin Sulay</h1> <div class="card paper-listing mb-3 mt-3"> <h5 class="card-header" style="font-size:.9rem"><span class="badge badge-info">2</span> Theoretical Insight into Ligand Free Manganese Catalyzed C-O Coupling Protocol for the Synthesis of Biaryl Ethers</h5> <div class="card-body"> <p class="card-text"><strong>Authors:</strong> <a href="https://publications.waset.org/abstracts/search?q=Carolin%20Anna%20Joy">Carolin Anna Joy</a>, <a href="https://publications.waset.org/abstracts/search?q=Rohith%20%20K.%20R"> Rohith K. R</a>, <a href="https://publications.waset.org/abstracts/search?q=Rehin%20%20Sulay"> Rehin Sulay</a>, <a href="https://publications.waset.org/abstracts/search?q=Parvathy%20Santhoshkumar"> Parvathy Santhoshkumar</a>, <a href="https://publications.waset.org/abstracts/search?q=G.Anil%20%20Kumar"> G.Anil Kumar</a>, <a href="https://publications.waset.org/abstracts/search?q=Vibin%20Ipe%20Thomas"> Vibin Ipe Thomas</a> </p> <p class="card-text"><strong>Abstract:</strong></p> Ullmann coupling reactions are gaining great relevance owing to their contribution in the synthesis of biologically and pharmaceutically important compounds. Palladium and many other heavy metals have proven their excellent ability in coupling reaction, but the toxicity matters. The first-row transition metal also possess toxicity, except in the case of iron and manganese. The suitability of manganese as a catalyst is achieving great interest in oxidation, reduction, C-H activation, coupling reaction etc. In this presentation, we discuss the thermo chemistry of ligand free manganese catalyzed C-O coupling reaction between phenol and aryl halide for the synthesis of biaryl ethers using Density functional theory techniques. The mechanism involves an oxidative addition-reductive elimination step. The transition state for both the step had been studied and confirmed using Intrinsic Reaction Coordinate (IRC) calculation. The barrier height for the reaction had also been calculated from the rate determining step. The possibility of other mechanistic way had also been studied. To achieve further insight into the mechanism, substrate having various functional groups is considered in our study to direct their effect on the feasibility of the reaction. <p class="card-text"><strong>Keywords:</strong> <a href="https://publications.waset.org/abstracts/search?q=Density%20functional%20theory" title="Density functional theory">Density functional theory</a>, <a href="https://publications.waset.org/abstracts/search?q=Molecular%20Modeling" title=" Molecular Modeling"> Molecular Modeling</a>, <a href="https://publications.waset.org/abstracts/search?q=ligand%20free" title=" ligand free"> ligand free</a>, <a href="https://publications.waset.org/abstracts/search?q=biaryl%20ethers" title=" biaryl ethers"> biaryl ethers</a>, <a href="https://publications.waset.org/abstracts/search?q=Ullmann%20coupling" title=" Ullmann coupling"> Ullmann coupling</a> </p> <a href="https://publications.waset.org/abstracts/122722/theoretical-insight-into-ligand-free-manganese-catalyzed-c-o-coupling-protocol-for-the-synthesis-of-biaryl-ethers" class="btn btn-primary btn-sm">Procedia</a> <a href="https://publications.waset.org/abstracts/122722.pdf" target="_blank" class="btn btn-primary btn-sm">PDF</a> <span class="bg-info text-light px-1 py-1 float-right rounded"> Downloads <span class="badge badge-light">146</span> </span> </div> </div> <div class="card paper-listing mb-3 mt-3"> <h5 class="card-header" style="font-size:.9rem"><span class="badge badge-info">1</span> Unveiling the Reaction Mechanism of N-Nitroso Dimethyl Amine Formation from Substituted Hydrazine Derivatives During Ozonation: A Computational Study</h5> <div class="card-body"> <p class="card-text"><strong>Authors:</strong> <a href="https://publications.waset.org/abstracts/search?q=Rehin%20Sulay">Rehin Sulay</a>, <a href="https://publications.waset.org/abstracts/search?q=Anandhu%20Krishna"> Anandhu Krishna</a>, <a href="https://publications.waset.org/abstracts/search?q=Jintumol%20Mathew"> Jintumol Mathew</a>, <a href="https://publications.waset.org/abstracts/search?q=Vibin%20Ipe%20Thomas"> Vibin Ipe Thomas</a> </p> <p class="card-text"><strong>Abstract:</strong></p> N-Nitrosodimethyl amine, the simplest member of the N-Nitrosoamine family, is a carcinogenic and mutagenic agent that has gained considerable research interest owing to its toxic nature. Ozonation of industrially important hydrazines such as unsymmetrical dimethylhydrazine (UDMH) or monomethylhydrazine (MMH) has been associated with NDMA formation and accumulation in the environment. UDMH/MMH - ozonation also leads to several other transformation products such as acetaldehyde dimethyl hydrazone (ADMH), tetramethyl tetra azene (TMT), diazomethane, methyl diazene, etc, which can be either precursors or competitors for NDMA formation.In this work, we explored the formation mechanism of ADMH and TMT from UDMH-ozonation and their further oxidation to NDMA using the second-order Moller Plesset perturbation theory employing the 6-311G(d) basis set. We have also investigated how MMH selectively forms methyl diazene and diazomethane under normal conditions and NDMA in the presence of excess ozone. Our calculations indicate that the reactions proceed via an initial H abstraction from the hydrazine 鈥揘H2 group followed by the oxidation of the generated N-radical species. The formation of ADMH from the UDMH-ozone reaction involves an acetaldehyde intermediate, which then reacts with a second UDMH molecule to generate ADMH. The preferable attack of ozone molecule on N=C bond of ADMH generates DMAN intermediate, which subsequently undergoes oxidation to form NDMA. Unlike other transformation products, TMT formation occurs via the dimerization of DMAN. Though there exist a N=N bonds in the TMT, which are preferable attacking sites for ozone, experimental studies show the lower yields of NDMA formation, which corroborates with the high activation barrier required for the process(42kcal/mol).Overall, our calculated results agree well with the experimental observations and rate constants. Computational calculations bring insights into the electronic nature and kinetics of the elementary reactions of this pathway, enabled by computed energies of structures that are not possible to access experimentally. <p class="card-text"><strong>Keywords:</strong> <a href="https://publications.waset.org/abstracts/search?q=reaction%20mechanism" title="reaction mechanism">reaction mechanism</a>, <a href="https://publications.waset.org/abstracts/search?q=ozonation" title=" ozonation"> ozonation</a>, <a href="https://publications.waset.org/abstracts/search?q=substituted%20hydrazine" title=" substituted hydrazine"> substituted hydrazine</a>, <a href="https://publications.waset.org/abstracts/search?q=transition%20state" title=" transition state"> transition state</a> </p> <a href="https://publications.waset.org/abstracts/154924/unveiling-the-reaction-mechanism-of-n-nitroso-dimethyl-amine-formation-from-substituted-hydrazine-derivatives-during-ozonation-a-computational-study" class="btn btn-primary btn-sm">Procedia</a> <a href="https://publications.waset.org/abstracts/154924.pdf" target="_blank" class="btn btn-primary btn-sm">PDF</a> <span class="bg-info text-light px-1 py-1 float-right rounded"> Downloads <span class="badge badge-light">82</span> </span> </div> </div> </div> </main> <footer> <div id="infolinks" class="pt-3 pb-2"> <div class="container"> <div style="background-color:#f5f5f5;" class="p-3"> <div class="row"> <div class="col-md-2"> <ul class="list-unstyled"> About <li><a href="https://waset.org/page/support">About Us</a></li> <li><a href="https://waset.org/page/support#legal-information">Legal</a></li> <li><a target="_blank" rel="nofollow" href="https://publications.waset.org/static/files/WASET-16th-foundational-anniversary.pdf">WASET celebrates its 16th foundational anniversary</a></li> </ul> </div> <div class="col-md-2"> <ul class="list-unstyled"> Account <li><a href="https://waset.org/profile">My Account</a></li> </ul> </div> <div class="col-md-2"> 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Search results for: Rehin Sulay