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The Chemo- and Regioselectivity of the Cyclization of Thiosemicarbazides with Haloacetic Acids and their Derivatives
The effect of the structural features of the starting thiosemicarbazides as well as the cyclization reaction conditions on the chemo- and...
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Diversification of phenolic glucosides by two UDP-glucosyltransferases featuring complementary regioselectivity
BackgroundGlucoside natural products have been showing great medicinal values and potentials. However, the production of glucosides by plant...
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A molecular electron density theory study on the [3 + 2] cycloaddition reaction of a 2,4-dienone and a nitrone: regioselectivity, diastereoselectivity, energetic aspects, and molecular mechanism
[3 + 2] Cycloaddition reaction of N -methyltrifluoromethylmethylene nitrone ( MFN ) and 2 E ,4 E -5-(benzo[1,3]dioxol-5-yl)-1-(piperidin-1-yl)penta-2,4-dien-...
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Prediction of the regioselectivity of the ruthenium-catalyzed [3+2] cycloadditions of benzyl azide with internal alkynes using conceptual DFT indices of reactivity
[3+2] Cycloadditions of benzyl azide with unsymmetrical internal alkynes, in the presence of pentamethylcyclopentadienyl ruthenium chloride...
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Effect of hydrogen bonds and CF3 group on the regioselectivity and mechanism of [3 + 2] cycloaddition reactions between nitrile oxide and 2,4-disubstituted cyclopentenes. A MEDT study
The mechanism and the regioselectivity of the non-polar [3 + 2] cycloaddition reactions between nitrile oxide and two cyclopentenes were...
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Theoretical investigation of the mechanism and regioselectivity of the 3-isopropyl-1,6-dimethyl-naphthalene and ar-himachalene in nitration reaction: a MEDT study
In this work, we investigated the mechanism and the regioselectivity of the nitration reaction of 3-isopropyl-1,6-dimethyl-naphthalene,...
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Polymerization of 1,3-Butadiene with Catalysts Based on Cobalt Dichloride Complexes with Aminophosphines: Switching the Regioselectivity by Varying the MAO/Co Molar Ratio
Several novel cobalt dichloride complexes with amino-phosphine bidentate ligands were synthesized and characterized. For some of them single crystals...
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RegioSQM20: improved prediction of the regioselectivity of electrophilic aromatic substitutions
We present RegioSQM20, a new version of RegioSQM (Chem Sci 9:660, 2018), which predicts the regioselectivities of electrophilic aromatic substitution...
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Elucidating the Origin of Regioselectivity in Palladium-Catalyzed Aromatic Fluorination: Mechanistic Investigation and Microkinetic Analysis
Nucleophilic fluorination of aromatic rings can be done via a cross-coupling reaction catalyzed by palladium and biaryl monophosphine ligands such as...
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A robust three-component synthesis of dispiroheterocycles containing aurone scaffold via 1,3-dipolar cycloaddition reaction of azomethine ylides: regioselectivity and mechanistic overview using DFT calculations
Highly regioselective synthesis of 12 new dispiroheterocycles containing aurone scaffold was reported via a three-component 1,3-dipolar cycloaddition...
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Diels–Alder reactions and electrophilic substitutions with atypical regioselectivity enable functionalization of terminal rings of anthracene
Reversing the regioselectivity of the renowned Diels–Alder reaction by overriding the usual thermodynamic and kinetic governing factors has always...
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Optimization of Enzymatic Transesterification of Acid Oil for Biodiesel Production Using a Low-Cost Lipase: The Effect of Transesterification Conditions and the Synergy of Lipases with Different Regioselectivity
This study describes the enzymatic production of second-generation biodiesel using low-quality acid oil as a substrate. Biolipasa-R, a commercially...
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Role of non-conventional hydrogen bonding in controlling regioselectivity for nucleophilic aromatic substitution of 4,6-dinitroisoindoline-1,3-dione with 1,2,3-triazole isomers: a computational studies
The nucleophilic aromatic substitution reactions of 4,6-dinitroisoindoline-1,3-dione with 1,2,3-triazole isomers, i.e., 1H-1,2,3-triazole and...
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Understanding the regioselectivity of the copper(I)- and ruthenium(II)- catalyzed [3 + 2] cycloadditions of azido derivative of ribose with terminal alkyne: a theoretical study
In the present work, the uncatalyzed, the copper(I)-catalyzed and the ruthenium(II)-catalyzed [3 + 2] cycloadditions (32CA) of azido derivative of...
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Highly chemo/regioselective alkoxycarbonylation of terminal allenes catalyzed by Ru/N-ligand system
The Ru-catalyzed highly selective alkoxycarbonylation of allenes with aliphatic alcohols (also as solvent) allow to produce useful α , β -unsaturated...
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Photochemical graft of γ-cyclodextrin’s interior leading to in-situ charge-transfer complexes with unusual regioselectivity and its application in 3D photo-printing
Photoirradiation of anthraquinone (AQ) derivatives with γ-cyclodextrin (γ-CD) in aqueous solution led to a γ-CD derivative with a...
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Regioselectivity of Alkylation of Azolo[1,5-a]pyrimidines
AbstractThe reactions of substituted 5-aminopyrazoles and 5-amino-1,2,4-triazole with 3-(ethoxymethylidene)acetylacetone, as well as with ethyl...
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Computational insight into the mechanism and origin of high regioselectivity in the ring-opening cyclization of spirocyclopropanes with stabilized sulfonium ylides by the DFT
Chromanes with high bioactivity play an important role in nature, and cyclization reactions of cyclopropanes with sulfonium ylides to form chromane...
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Current understanding of substrate specificity and regioselectivity of LPMOs
Renewable biomass such as cellulose and chitin are the most abundant sustainable sources of energy and materials. However, due to the low degradation...
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Copper-catalyzed asymmetric 1,3-dipolar cycloaddition of azomethine ylides with β-trifluoromethyl-substituted alkenyl heteroarenes
Copper-catalyzed asymmetric 1,3-dipolar cycloaddition of azomethine ylides and β-trifluoromethyl-substituted alkenyl heteroarenes was developed for...
