Relevant bibliographies by topics / Reaction Mechanism - Theoretical Study

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Academic literature on the topic 'Reaction Mechanism - Theoretical Study'

Author: Grafiati
Published: 7 September 2023

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Dissertations / Theses on the topic "Reaction Mechanism - Theoretical Study"

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Markovi, Z., JP Engelbrecht, and S. Markovi. "Theoretical Study of the Kolbe-Schmitt Reaction Mechanism." A Journal of Chemical Sciences, 2002. http://encore.tut.ac.za/iii/cpro/DigitalItemViewPage.external?sp=1002008.

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Abstract A theoretical study of the Kolbe-Schmitt reaction mechanism, performed using a DFT method, reveals that the reaction between sodium phenoxide and carbon dioxide proceedswith the formation of three transition states and three intermediates. In the first step of the reaction, a polarized ONa bond of sodium phenoxide is attacked by the carbon dioxide molecule, and the intermediate NaPh-CO2 complex is formed. In the next step of the reaction the electrophilic carbon atom attacks the ring primarily at the ortho position, thus forming two new intermediates. The final product, sodium salicyl
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Inagaki, Taichi. "Theoretical Study on Mechanism and Dynamics of Hydrogen Transfer Reaction." 京都大学 (Kyoto University), 2014. http://hdl.handle.net/2433/189341.

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Pérez, Gallegos Ayax. "Theoretical study on the mechanism of the reaction catalyzed by protein kinase." Doctoral thesis, Universitat Autònoma de Barcelona, 2016. http://hdl.handle.net/10803/386487.

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Malgrat el gran nombre d’estudis experimentals i computacionals sobre l’estructura i funció de les proteïnes quinases, els detalls exactes dels canvis estructurals i mecanístics dels passos individuals de la reacció catalítica de transferència del grup fosforil romanen incerts. En principi, els estudis computacionals poden subministrar informació minuciosa i una coneixença complementària al treball experimental, però aquest objectiu només es pot assolir si es fan servir els mètodes computacionals adequats i si el model teòric que s’utilitza representa correctament el sistema biològic. En aqu
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Moagi, Kgotso Herbet. "Reaction Mechanism of 2-monosubstituted Quinoxalines with Organolithium Compounds : a Theoretical Study." Diss., University of Pretoria, 2020. http://hdl.handle.net/2263/75182.

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This dissertation describes the density functional theory (DFT) computational modelling of reactions between organolithium nucleophiles and various substituted quinoxalines. These reactions result in the functionalisation of the C (sp2)–H bond, thus substituting the sigma-hydrogen. The reactions are known as nucleophilic substitution of hydrogen (SNH) and are used by experimental chemists to form new C–C bonds. The SNH reactions are very important in various industries, e.g. in designing and manufacturing of pharmaceuticals. Quinoxaline is widely used in medicinal chemistry due to its various
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Nowroozi-Isfahani, Taraneh. "Theoretical study on the mechanism of removing nitrogen oxides using isocyanic acid." [Johnson City, Tenn. : East Tennessee State University], 2001. http://etd-submit.etsu.edu/etd/theses/available/etd-0528101-112444/unrestricted/nowroozi0621.pdf.

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Jiménez, Halla José Óscar Carlos. "Theoretical study of catalytic reactions of carbenes: haptotropic rearrangements and the Dötz reaction." Doctoral thesis, Universitat de Girona, 2009. http://hdl.handle.net/10803/7942.

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En aquesta tesi s'han estudiat mecanismes de reaccions de cicloanulació en carbens de Fischer a través de mètodes teòrics, concretament fent servir el nivell de teoria B3LYP/(Wachters' basis / 6-31G**). Els alcoxi- i amino carbens de pentacarbonil crom, ja siguin vinílics o aromàtics, reaccionen amb acetilè per produir fenols, naftols o derivats ciclopentadiè o indè substituïts amb el Cr(CO)3 coordinat, d'una manera regioselectiva. L'objectiu d'aquest treball és discutir ambudes reaccions competitives particularment a la reacció de Dötz, la qual durant els darrers anys ha estat explorada exper
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7

Zhang, Tianhou. "Theoretical Studies of Fuel Cell Reaction Mechanisms: Water and Oxygen on Platinum Electrodes." Case Western Reserve University School of Graduate Studies / OhioLINK, 2008. http://rave.ohiolink.edu/etdc/view?acc_num=case1215456813.

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Tussupbayev, Samat. "Theoretical study of reactivity and dynamics of hybride-bridged diruthenium complexes and silylium." Doctoral thesis, Universitat de Girona, 2009. http://hdl.handle.net/10803/8052.

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Esta tesis presenta un estudio computacional de los sistemas con hidruros puente. En la primera parte se estudia la química de complejos de dirutenio con cuatro hidruros puente. Esto incluye las siguientes reacciones: el intercambio del hidruro con hidrógeno molecular; la activación del enlace C-H del etileno para formar el complejo de bis(vinilo)-etileno; el acoplamiento C-C entre el etileno coordinado y dos ligandos vinilo para producir el complejo rutenaciclopentadieno. Al final de esta parte, se discuten a detalle los mecanismos de estas reacciones. Además, se demostró la importancia de la
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9

Fernández, Villanueva Estefanía. "Theoretical Study of the Geometrical, Electronic and Catalytic properties of Metal Clusters and Nanoparticles." Doctoral thesis, Universitat Politècnica de València, 2020. http://hdl.handle.net/10251/135277.

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[ES] Dado su tamaño subnanométrico, los clusters metálicos están regidos por el confinamiento cuántico, lo que les hace más "moleculares" y menos "metálicos". En consecuencia, manifiestan propiedades que difieren con respecto a las de partículas más grandes del mismo elemento, y que a menudo son ventajosas para la catálisis de reacciones específicas. Además, su menor tamaño los hace más económicos, con una mayor superficie expuesta. Todo ello hace que los clusters sean opciones muy interesantes en catálisis, y su estudio, síntesis y aplicación ha crecido continuamente desde su descubrimiento e
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Acuña-Parés, Ferran. "Theoretical study of water oxidation and reduction mechanisms by aminopyridine first row transition metal catalysts." Doctoral thesis, Universitat de Girona, 2016. http://hdl.handle.net/10803/398411.

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One of the major current scientific goals is the development of renewable energy sources. An effective alternative to fossil fuels consists in the conversion of the sunlight energy into chemical fuels. The molecular hydrogen from water is considered the most promising energy carrier. In the natural photosynthesis the solar energy is stored into the carbohydrate chemical bonds derived from water and CO2. The key step of this process is the photo-oxidation of H2O molecules into O2, which provides the protons and electrons needed to produce H2. A detailed knowledge of the reaction mechanisms res
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