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Solvent Effects In The Conversion Of Anthraquinone To Anthrahydroquinone And Simultaneously Hydrogen Sulfide To Hydrogen And Sulfur

The conversion rate of hydrogen sulfide (H2S) and 2-t-butylanthraquinone (TBAQ) to a sulfur atom and t-butylanthrahydroquinone (HTBAQH) is determined by the strength of three complexes. The complexes are between the reaction solvent and the TBAQ diradical, the HTBAQ radical or the HS radical. The strength of these complexes was determined by calculating the highest value of the electrostatic potential surface overlap between the solvent and a given radical. These computations used either the TINDO2 or the Zindo/1 semi empirical method. The solvent/TBAQ diradical complex was confirmed by experimental proton NMR. The width of the NMR aromatic region is directly related to the strength of the solvent/TBAQ diradical complex and to the experimental overall TBAQ conversion level.

 

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Hydrocarbon Absorption In Molten Tetrachloroaluminates



Chemical Mechanisms In Hydrogen Sulfide Decomposition to Hydrogen and Sulfur



Solvent Effects In The Conversion of Anthraquinone to Antrahydroquinone and Simultaneously Hydrogen Sulfide to Hydrogen and Sulfur



Modeling The Folding and Hydrogen Production of Clostridium acetobutylicum and Clostridium saccharobutylium Mutants Using Electrostatic Potential Surfaces and Molecular Dynamics


Determination Of Mechanisms Via Computational Chemistry For Xylene And Hydroxynaphthalene Separations On Beta-Cyclodextrin




Development of a Liquid Extraction Process for Removal of Sulfur Compounds from Gasoline using Quantum/Molecular Mechanics Methods


Correlation of Rate and Michaelis Constants with Atomic Charge for the Dehydrogenation of Butyryl-CoA Derivatives Using Human Glutaryl-CoA Dehydrogenase


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