Atomic-Level Topological Indices for Prediction of the Infinite Dilution Activity Coefficients of Oxo Compounds in Water
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DOI: 10.1007/s10953-020-00954-8
Abstract: The atomic-level AI topological indices and the modified Xu ( m Xu ) index were utilized for quantitative structure–property relationship (QSPR) modeling of the infinite dilution activity coefficients of 108 oxo compounds in water at… read more here.
Keywords: infinite dilution; activity coefficients; water; oxo compounds ... See more keywords
Photocurrent and Gelation Properties of Polyphenol-Modified Titanium-Oxo Compounds.
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DOI: 10.1021/acs.inorgchem.2c02086
Abstract: Organic-inorganic hybrid metal-polyphenols as stable structural modules have gained extensive interest due to their diverse applications. However, titanium-oxo compounds (TOCs) with large molecular polyphenols have been less explored, and they were expected to be different… read more here.
Keywords: tio2 electrode; titanium oxo; mesc; gelation properties ... See more keywords
Electronic Structure and Reactivity of Dioxygen-Derived Aliphatic Thiolate-Ligated Fe-Peroxo and Fe(IV) Oxo Compounds.
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DOI: 10.1021/jacs.1c07656
Abstract: Herein, we examine the electronic and geometric structural properties of O2-derived aliphatic thiolate-ligated Fe-peroxo, Fe-hydroxo, and Fe(IV) oxo compounds. The latter cleaves strong C-H bonds (96 kcal mol-1) on par with the valine C-H bond… read more here.
Keywords: thiolate ligated; thiolate; derived aliphatic; ligated peroxo ... See more keywords