A Theoretical Kinetic Study on Concerted Elimination Reaction Class of Peroxyl-hydroperoxyl-alkyl Radicals (•OOQOOH) in Normal-alkyl Cyclohexanes [PDF]
Molecules, 2023 The concerted elimination reaction class of peroxyl-hydroperoxyl alkyl radicals (•OOQOOH) plays a crucial role in the low-temperature combustion of normal-alkyl cyclohexanes.
Xiaoxia Yao, Jilong Zhang, Yifei Zhu
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Molecules, 2020 Reaction of linear conjugated enynones, 1,5-diarylpent-2-en-4-yn-1-ones, with malononitrile in the presence of lithium diisopropylamide LDA, as a base, in THF at room temperature for 3–7 h resulted in the formation of the product of dimerization ...
Alexander A Golovanov +2 more
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Synthesis of chiral cyclohexanes and carbasugars by 6-exo-dig radical cyclisation reactions
Beilstein Journal of Organic Chemistry, 2008 Treatment of 5-(tert-butyldimethylsilyl)-2,3-O-isopropylidene-D-ribose with lithium acetylides gave mixtures of syn- and anti-alkynols 2a–2c which were separated following protection as methoxymethyl ethers.
Gurdial Singh
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Computational Kinetic Study on the Intramolecular H-Migration of Hydroperoxyalkylperoxy Radicals (•OOQOOH) in Normal-Alkyl Cyclohexanes [PDF]
MoleculesHydroperoxyalkylperoxy radicals (•OOQOOH) are important intermediates in the low-temperature oxidation chemistry of conventional fuels. In these species, a hydrogen atom may migrate from a non-adjacent carbon to the peroxy group, forming a ...
Xiaoxia Yao, Juanqin Li, Zerong Li
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Comprehensive Thermodynamic Study of Alkyl-Cyclohexanes as Liquid Organic Hydrogen Carriers Motifs [PDF]
Hydrogen, 2023 Alkyl-cyclohexanes can be considered as suitable model compounds to understand the thermochemistry of aromatic compounds and their hydrogenated counterparts discussed as Liquid Organic Hydrogen Carrier systems.
Sergey P. Verevkin +4 more
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[2]-Ladderanes as isosteres for meta-substituted aromatic rings and rigidified cyclohexanes [PDF]
Nature Communications, 2022 The development of new classes of isosteres and building blocks is crucial to the advancement of medicinal chemistry programs. Here, the authors report the synthesis and development of ladderanes to act as replacements for meta-substituted aromatic rings
Rachel C. Epplin +10 more
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Ketone displacement and migration enabled by trifunctionalization of vinyl triflates [PDF]
Nature CommunicationsFunctional group displacement and migration represent powerful, yet underexplored strategies in synthetic chemistry, offering unique opportunities for molecular diversification and drug discovery.
Shiyang Wang +4 more
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High-Pressure Limit and Pressure-Dependent Rate Rules for β-Scission Reaction Class of Hydroperoxyl Alkyl Hydroperoxyl Radicals (•P(OOH)2) in Normal-Alkyl Cyclohexanes Combustion [PDF]
MoleculesChemical kinetic studies of the β-scission reaction class of hydroperoxyl alkyl hydroperoxyl radicals (•P(OOH)2) from normal-alkyl cyclohexanes are carried out systematically through high-level ab initio calculations. Geometry optimizations and frequency
Xiaoxia Yao, Xiaoli Sun, Yifei Zhu
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Relative Interacting Atomic Energy Analysis of the Anomeric Effect in Cyclic and Acyclic O–C–X Systems [PDF]
MoleculesThe conformational preferences of 2-substituted cyclic and acyclic ethers, arising from the anomeric effect, have been analyzed using the Relative Interacting Atomic Energy (RIAE) analysis within Molecular Electron Density Theory framework, using the M06-
Luis R. Domingo +2 more
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Machine learning based estimation of density of binary blends of cyclohexanes in normal alkanes [PDF]
Scientific ReportsGiven the application of cycloalkanes in surrogate blends for aviation fuels, their determination of critical characteristics pertinent to fuel transportation and combustion becomes imperative.
Ali Yarahmadi, Ali Rashedi, Amin Bemani
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