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

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

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)
System: The UNT Digital Library
Anion-enhanced excited state charge separation in a spiro-locked N-heterocycle-fused push-pull zinc porphyrin (open access)

Anion-enhanced excited state charge separation in a spiro-locked N-heterocycle-fused push-pull zinc porphyrin

This article presents a new type of push–pull charge transfer complex, viz., a spiro-locked N-heterocycle-fused zinc porphyrin, ZnP-SQ, that is shown to undergo excited state charge separation, which is enhanced by axial F⁻ binding to the Zn center. Spectroelectrochemical studies are used to identify the spectra of charge separated states and charge separation upon photoexcitation of ZnP is established.
Date: February 24, 2021
Creator: Chahal, Mandeep K.; Liyanage, Anudradha; Alsaleh, Ajyal Z.; Karr, P. A.; Hill, Jonathan P. & D'Souza, Francis
System: The UNT Digital Library
New reactions of diazene and related species for modelling combustion of amine fuels (open access)

New reactions of diazene and related species for modelling combustion of amine fuels

Article discusses how potential energy surfaces for reactions involving N2H2 isomers of diazene (diimide) have been explored using density functional theory, with energies based on coupled-cluster theory. A focus is on processes that create or consume these species, and isomerization between the E (trans) and Z (cis) forms of HNNH. This is the accepted manuscript version of the published article.
Date: September 24, 2021
Creator: Marshall, Paul; Rawling, George R. & Glarborg, Peter
System: The UNT Digital Library