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Computational Study of 3d Metals and Their Influence on the Acidity of Methane C–H Bonds

Description: Article describes experiment where CCSD(T) methods in conjunction with correlation consistent basis sets were used to predict the pKa for the deprotonation of methane in a 3d metal ion adduct, [M···CH4]+ (M = Sc–Cu), in dimethyl sulfoxide solvent, which is modeled by the SMD continuum solvent model.
Date: November 19, 2019
Creator: Zhou, Christopher X. & Cundari, Thomas R., 1964-
Item Type: Refine your search to only Article
Partner: UNT College of Science
open access

Abraham Solvation Parameter Model: Examination of Possible Intramolecular Hydrogen-Bonding Using Calculated Solute Descriptors

Description: This article calculates Abraham model solute descriptors using published solubility data for 4,5-dihydroxyanthraquinone-2-carboxylic acid dissolved in several organic solvents of varying polarity and hydrogen-bonding character.
Date: July 24, 2022
Creator: Sinha, Sneha; Yang, Chelsea; Wu, Emily & Acree, William E. (William Eugene)
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Partner: UNT College of Science
open access

Abraham Solvation Parameter Model: Calculation of L Solute Descriptors for Large C11 to C42 Methylated Alkanes from Measured Gas–Liquid Chromatographic Retention Data

Description: This article determines Abraham model L solute descriptors for 149 additional C11 to C42 monomethylated and polymethylated alkanes based on published Kovat’s retention indices based upon gas–liquid chromatographic measurements.
Date: July 5, 2022
Creator: Wu, Emily; Sinha, Sneha; Yang, Chelsea; Zhang, Miles & Acree, William E. (William Eugene)
Item Type: Refine your search to only Article
Partner: UNT College of Science
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