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Physical Sciences and Mathematics Commons™
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Full-Text Articles in Physical Sciences and Mathematics
Modeling The Alkaline Hydrolysis Of Diaryl Sulfate Diesters: A Mechanistic Study, Klaudia Szeler, Nicholas H. Williams, Alvan C. Hengge, Shina C. Kamerlin
Modeling The Alkaline Hydrolysis Of Diaryl Sulfate Diesters: A Mechanistic Study, Klaudia Szeler, Nicholas H. Williams, Alvan C. Hengge, Shina C. Kamerlin
Chemistry and Biochemistry Faculty Publications
Phosphate and sulfate esters have important roles in regulating cellular processes. However, while there has been substantial experimental and computational investigation of the mechanisms and the transition states involved in phosphate ester hydrolysis, there is far less work on sulfate ester hydrolysis. Here, we report a detailed computational study of the alkaline hydrolysis of diaryl sulfate diesters, using different DFT functionals as well as mixed implicit/explicit solvation with varying numbers of explicit water molecules. We consider the impact of the computational model on computed linear free-energy relationships (LFER) and the nature of the transition states (TS) involved. We obtain good …
Status And Prospects Of Organic Redox Flow Batteries Toward Sustainable Energy Storage, Jian Luo, Bo Hu, Maowei Hu, Yu Zhao, T. Leo Liu
Status And Prospects Of Organic Redox Flow Batteries Toward Sustainable Energy Storage, Jian Luo, Bo Hu, Maowei Hu, Yu Zhao, T. Leo Liu
Chemistry and Biochemistry Faculty Publications
Redox flow batteries (RFBs) are regarded a promising technology for large-scale electricity energy storage to realize efficient utilization of intermittent renewable energy. Redox -active materials are the most important components in the RFB system because their physicochemical and electrochemical properties directly determine their battery performance and energy storage cost. Designable, tunable, and potentially low-cost redox-active organic compounds are promising alternatives to traditional redox-active inorganic compounds for RFB applications. Herein, the representative designs of redox-active molecules, recent development of organic RFBs (ORFBs), and advantages/disadvantages of different ORFB are reviewed. Especially the relationship between redox-active molecules’ physicochemical properties and their battery performance …
Chalcogen Bonds In Complexes Of Soxy (X, Y = F, Cl) With Nitrogen Bases, Luis Miguel Azofra, Ibon Alkorta, Steve Scheiner
Chalcogen Bonds In Complexes Of Soxy (X, Y = F, Cl) With Nitrogen Bases, Luis Miguel Azofra, Ibon Alkorta, Steve Scheiner
Chemistry and Biochemistry Faculty Publications
SOF2, SOFCl, and SOCl2 were each paired with a series of N bases. The potential energy surface of the binary complexes were characterized by MP2 calculations with double and triple-ξ basis sets, extrapolated to complete sets. The most stable configurations contained a S···N chalcogen bond with interaction energies as high as 6.8 kcal/mol. These structures are stabilized by a Nlp→σ*(S−Z) electron transfer (Z = O, F, Cl), complemented by Coulombicattraction of N to theσ-hole opposite the Z atom. N···S−F and N···S−Cl chalcogen bonds are stronger than N···S = O interactions.Formation of each chalcogen bond elongates all of the internalcovalent bonds …