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A DFT study on substituents, solvent, and temperature effect and mechanism of Diels–Alder reaction of hexafluoro-2-butyne with furan
ContextFuran and its derivatives constitute a vital class of heterocyclic chemistry used widely in organic synthesis via Diels–Alder reactions. As...
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New Methods for Preparation of the Monofluorosubstituted Derivative of the closo-Borate Anion [2-B10H9F]2–, Its Properties, and Analysis of Its Reactivity
AbstractNew methods for the preparation of a monofluoro-substituted derivative of the closo -decaborate anion [2-B 10 H 9 F] 2– have been developed....
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Estimating structure, stability, and electronic properties on halogenated derivatives of 2-germabicyclo[1.1.1.]pentane-2-ylidenes at density functional theory
In this computational survey, substituent effects of group 17 on the stability (singlet–triplet energy gaps, ΔE s–t ) and reactivity of singlet (s) and...
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Insight into Corrosion Inhibition Efficiency of Imidazole-Based Molecules: A Quantum Chemical Study
AbstractQuantum chemical calculations utilizing DFT at 6-311++G(d,p) basis set in gaseous and aqueous phases for protonated and non-protonated...
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Effects of Mn(II) salt anions on MnO@C composites derived from manganese-based aerogels and their lithium storage properties
The anion of inorganic metal salts has a great influence on the epoxide-initiated sol–gel process and thus affects the morphology and structure of...
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New chiral N-heterocyclic olefin bifunctional organocatalysis in α-functionalization of β-ketoesters
N -heterocyclic olefins (NHOs) possess an electron-rich and highly polarized C=C double bond due to the donating property of nitrogen atoms. This...
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Global profiling of functional histidines in live cells using small-molecule photosensitizer and chemical probe relay labelling
Recent advances in chemical proteomics have focused on develo** chemical probes that react with nucleophilic amino acid residues. Although...
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Regioselective ribonucleoside synthesis through Ti-catalysed ribosylation of nucleobases
The regioselective synthesis of ribonucleosides via direct ribosylation of nucleobases is a major synthetic challenge, owing to the low...
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Effects of KBrO3 on Chemical, Aggregation and Morphological Structure of Polyacrylonitrile (PAN) Precursor Fibers
The effects of KBrO 3 modification on polyacrylonitrile (PAN) precursor fibers at different modification temperatures were studied. The mechanical...
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Degradation of poly(conjugated ester)s using a conjugate substitution reaction with various amines and amino acids in aqueous media
We previously reported the quantitative main-chain scission reaction of polymers by a conjugate substitution reaction in aqueous ammonia, although...
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Enantioselective construction of stereogenic-at-sulfur(IV) centres via catalytic acyl transfer sulfinylation
Chiral sulfur pharmacophores are crucial for drug discovery in bioscience and medicinal chemistry. While the catalytic asymmetric synthesis of...
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Enabling nucleophilic reactivity in molecular calcium fluoride complexes
Calcium fluoride is the ultimate source of all fluorochemicals. Current synthetic approaches rely on the use of HF, generated from naturally...
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Evaluation of the mechanism, regio-, and diastereoselectivity of aza-Diels–Alder reactions of 2H-azirine under a Lewis acid catalyst
The molecular mechanism of the cycloaddition reactions of 2H-azirine with 1-methoxybutadiene and cyclohexadiene has been studied at the...
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Addition reaction of various azoles to perfluoromethyl vinyl ether
The addition reaction of perfluoromethyl vinyl ether to various azoles – derivatives of pyrrole, imidazole, pyrazole, indole, benzotriazole,...
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Theoretical study of new stable triplet silylenes
To reach new triplet ground state (T) silylenes, we compare and contrast acyclic silylenes with group 14 substituents (:Si(XH 3 ) 2 (X = C, Si, Ge, Sn,...
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Amine Functionalized Dendronized Polymer as a Homogeneous Base Catalyst for the Synthesis of Polyhydroquinolines and 4-Arylidene-3-Methylisoxazol-5(4H)-Ones
AbstractNovel isosorbide initiated polyepichlorohydrin cored PPI dendronized polymer (ISO-PECH-Amine-G1) has been prepared and its structure was...
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Water-Promoted Photochemical Synthesis of 12-Oxo-6,12-Dihydroazepino[2,1-b]quinazolines with Competitive Formation of 3H-Azepine-2(1H)-Ones
AbstractThe effect of an organo-aqueous solvent on the yields of 12-oxo-6,12-dihydroazepino[2,1- b ]quinazoline-6-carboxylic acid methyl ester and...
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New Schiff bases based on isatin and (thio)/carbohydrazone: preparation, experimental–theoretical spectroscopic characterization, and DFT approach to antioxidant characteristics
In this study, synthesis, spectroscopic elucidation, and investigation of antioxidant properties of new Schiff bases based on isatin and...
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Cleavable Cys labeling directed Lys site-selective stapling and single-site modification
Site-selective modification of peptide/protein is a vital approach to disclose post-translational modifications (PTMs) and plays a crucial role in...
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Chemical acylation of an acquired serine suppresses oncogenic signaling of K-Ras(G12S)
Drugs that directly impede the function of driver oncogenes offer exceptional efficacy and a therapeutic window. The recently approved mutant...
