Structure–reactivity modeling using mixture-based representation of chemical reactions
Sign Up to like & getrecommendations! Published in 2017 at "Journal of Computer-Aided Molecular Design"
DOI: 10.1007/s10822-017-0044-3
Abstract: We describe a novel approach of reaction representation as a combination of two mixtures: a mixture of reactants and a mixture of products. In turn, each mixture can be encoded using an earlier reported approach… read more here.
Keywords: reactivity modeling; reaction; approach; mixture ... See more keywords
Effects of alkaline earth metals on the surface, structure, and reactivity of α-alumina
Sign Up to like & getrecommendations! Published in 2018 at "Arabian Journal of Geosciences"
DOI: 10.1007/s12517-018-3578-3
Abstract: A series of strontium- and barium-doped alumina samples were prepared by hydrolysis, in neutral medium, starting from commercial Al2O3, SrCO3, and BaCO3 materials. The precursors thus obtained were calcined under air at 700 °C; then, the… read more here.
Keywords: alkaline earth; effects alkaline; metals surface; surface structure ... See more keywords
Quantitative structure–reactivity study on sulfonation of amines, alcohols and phenols
Sign Up to like & getrecommendations! Published in 2017 at "Arabian Journal of Chemistry"
DOI: 10.1016/j.arabjc.2013.10.009
Abstract: Abstract Quantitative structure–reactivity relationship (QSRR) can be considered as a variant of quantitative structure property relationship (QSPR) studies, where the chemical reactivity of reactants in a specified chemical reaction is related to chemical structure. As… read more here.
Keywords: quantitative structure; amines alcohols; sulfonation; structure ... See more keywords
Insight into structure-reactivity relationships for the iron-catalyzed hydrotreatment of technical lignins.
Sign Up to like & getrecommendations! Published in 2018 at "Bioresource technology"
DOI: 10.1016/j.biortech.2018.07.028
Abstract: The viability of several technical lignins as a source for biobased platform chemicals was investigated via hydrotreatment using a cheap Fe-based limonite catalyst and without using a solvent. In general, high-quality oils (up to 29 wt%… read more here.
Keywords: insight structure; reactivity relationships; technical lignins; relationships iron ... See more keywords
A DFT study on the structure–reactivity relationship of aliphatic oxime derivatives as copper chelating agents and malachite flotation collectors
Sign Up to like & getrecommendations! Published in 2017 at "Journal of Industrial and Engineering Chemistry"
DOI: 10.1016/j.jiec.2016.11.010
Abstract: Abstract Aliphatic oxime derivatives C 7 H 15 CX NOH (X = H, CH 3 , NH 2 or OH) have been commercially used as copper(II) extractants or flotation collectors, but the true nature of their reactivity… read more here.
Keywords: aliphatic oxime; reactivity relationship; reactivity; oxime derivatives ... See more keywords
Assessing the nucleophilic character of 2-amino-4-arylthiazoles through coupling with 4,6-dinitrobenzofuroxan: Experimental and theoretical approaches based on structure-reactivity relationships
Sign Up to like & getrecommendations! Published in 2020 at "Journal of Saudi Chemical Society"
DOI: 10.1016/j.jscs.2020.08.004
Abstract: Abstract A kinetic study of the reactions of potentially bioactive 2-amino-4-arylthiazoles with highly reactive 4,6-dinitrobenzofuroxan (DNBF) is reported herein in acetonitrile solution. The complexation reaction was followed by recording the UV–vis spectra with time at… read more here.
Keywords: reactivity relationships; amino arylthiazoles; amino; structure reactivity ... See more keywords
Structure-Reactivity Relationships in Borane-Based FLP-Catalyzed Hydrogenations, Dehydrogenations, and Cycloisomerizations.
Sign Up to like & getrecommendations! Published in 2023 at "Accounts of chemical research"
DOI: 10.1021/acs.accounts.2c00832
Abstract: ConspectusThe activation of molecular hydrogen by main-group element catalysts is an extremely important approach to metal-free hydrogenations. These so-called frustrated Lewis pairs advanced within a short period of time to become an alternative to transition… read more here.
Keywords: hydrogen activation; frustrated lewis; reactivity; structure reactivity ... See more keywords
Effect of Phosphate and Ferritin Subunit Composition on the Kinetics, Structure, and Reactivity of the Iron Core in Human Homo- and Heteropolymer Ferritins.
Sign Up to like & getrecommendations! Published in 2022 at "Biochemistry"
DOI: 10.1021/acs.biochem.2c00354
Abstract: Ferritins are highly conserved supramolecular protein nanostructures that play a key role in iron homeostasis. Thousands of iron atoms can be stored inside their hollow cavity as a hydrated ferric oxyhydroxide mineral. Although phosphate associates… read more here.
Keywords: phosphate; ferritin; effect; iron ... See more keywords
Nonaqueous Electrochemistry of Uranium Complexes: A Guide to Structure-Reactivity Tuning.
Sign Up to like & getrecommendations! Published in 2023 at "Chemical reviews"
DOI: 10.1021/acs.chemrev.2c00903
Abstract: Uranium complexes can be stabilized in a wide range of oxidation states, ranging from UII to UVI and a very recent example of a UI complex. This review provides a comprehensive summary of electrochemistry data… read more here.
Keywords: uranium complexes; structure reactivity; electrochemistry;
Degradation of Perfluoroalkyl Ether Carboxylic Acids with Hydrated Electrons: Structure-Reactivity Relationships and Environmental Implications.
Sign Up to like & getrecommendations! Published in 2020 at "Environmental science & technology"
DOI: 10.1021/acs.est.9b05869
Abstract: This study explores structure-reactivity relationships for the degradation of emerging perfluoroalkyl ether carboxylic acid (PFECA) pollutants with ultraviolet-generated hydrated electrons (eaq-). The rate and extent of PFECA degradation depend on both the branching extent and… read more here.
Keywords: degradation; hydrated electrons; reactivity relationships; structure reactivity ... See more keywords
Structure and Reactivity of Nonporphyrinic Terminal Manganese(IV)-Hydroxide Complexes in the Oxidative Electrophilic Reaction.
Sign Up to like & getrecommendations! Published in 2022 at "Inorganic chemistry"
DOI: 10.1021/acs.inorgchem.1c03104
Abstract: High-valent transition metal-hydroxide complexes have been proposed as essential intermediates in biological and synthetic catalytic reactions. In this work, we report the single-crystal X-ray structure and spectroscopic characteristics of a mononuclear nonporphyrinic MnIV-(OH) complex, [MnIV(Me3-TPADP)(OH)(OCH2CH3)]2+… read more here.
Keywords: reactivity nonporphyrinic; structure; structure reactivity; hydroxide complexes ... See more keywords