A Comprehensive Study of the Synthesis, Spectral Characteristics, Quantum–Chemical Molecular Electron Density Theory, and In Silico Future Perspective of Novel CBr3-Functionalyzed Nitro-2-Isoxazolines Obtained via (3 + 2) Cycloaddition of (E)-3,3,3-Tribromo-1-Nitroprop-1-ene [PDF]
MoleculesThe search for new heterocyclic compounds with biological potential is one of the current challenges in modern chemistry. Therefore, the comprehensive study of (3 + 2) cycloaddition (32CA) reactions between a series of aryl-substituted nitrile N-oxides ...
Karolina Zawadzińska-Wrochniak +5 more
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Subcortical gray matter aging and attentional control in amateur musicians and nonmusicians. [PDF]
Ann N Y Acad Sci108 adults aged 20 to 88 years were recruited, including 34 singers, 37 instrumentalists, and 37 active nonmusicians. Participants completed an auditory selective attention task and a visual inhibition task. MRI images were acquired to examine the relationship between subcortical volumes and attention in these groups.
Sicard A, Tremblay P.
europepmc +2 more sources
Unveiling the regioselective synthesis of antiviral 5-isoxazol-5-yl-2´-deoxyuridines from the perspective of a molecular electron density theory [PDF]
Journal of the Serbian Chemical Society, 2022 The regioselective synthesis of a potent antiviral sugar nucleoside isoxazole analogue in the [3+2] cycloaddition (32CA) reaction of acetonitrile- -N-oxide (ANO) and acetyl-protected 5-ethynyl-2’-deoxyuridine (EDU) has been studied at the MPWB1K/6-311G(d,
Acharjee Nivedita +2 more
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The Puzzle of the New Type of Intermediate in the Course of [2 + 2] Cycloaddition with the Participation of Conjugated Nitroalkenes: MEDT Computational Study. [PDF]
MoleculesJasiński R, Kącka-Zych A.
europepmc +3 more sources
Enhancing Antimicrobial Susceptibility Testing for Acinetobacter baumannii Using Physiologically Relevant Culture Media and Biofilm Formation Assays. [PDF]
Curr ProtocAbstract Acinetobacter baumannii is a high‐risk pathogen associated with increased patient morbidity and mortality. Host‐pathogen interactions amplify its virulence, in part by promoting biofilm formation—a crucial factor in antimicrobial resistance and persistence.
Sakyi Opoku NYP +4 more
europepmc +2 more sources
Analysis of the Reactivity of Z-2-Ar-1-EWG-1-Nitroethene Molecular Segment in the Hetero Diels-Alder Reaction: Experimental and MEDT Quantum Chemical Study. [PDF]
MoleculesWoliński P +4 more
europepmc +3 more sources
Theoretical insight into the mechanism and selectivity of the [3+2] Cycloaddition Reaction of N-methyl-1-phenylmethanimine Oxide and Bicyclopropylidene with a MEDT Perspective [PDF]
Structural Chemistry, 2023 AbstractThe mechanism and regioselectivity of [3+2] cycloaddition (32CA) reactions of N-methyl-1-phenylmethanimine oxide nitrone1and bicyclopropylidene2are analyzed using molecular electron density theory (MEDT) at the B3LYP/6-311++G(d,p) level. A study of the electron localisation function (ELF) predicts thezwitter-ionicnature of the nitrone, allowing
Haydar Mohammad‐Salim +1 more
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Exploration of the Mechanism, Chemospecificity, Regiospecificity and Stereoselectivity of the Cycloaddition Reaction between Hydroxyparthenolide and Nitrilimine: MEDT Study [PDF]
, 2022 Abstract The cycloaddition reaction between hydroxyparthenolide and nitrilimine has been investigated in molecular electron density theory (MEDT) at the B3LYP/6-31(d) computational level. The reaction paths including the six cycloaduit were explored.
Zineb Ouahdi +8 more
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Frontiers in Marine Science, 2022 The impacts of the Kuroshio Extension (KE) interannual fluctuation on the Mediterranean trough (MedT) and associated Euro-Mediterranean climate in wintertime are analyzed in this study.
Yuxi Jiang +4 more
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Understanding the regio-and diastereoselective synthesis of a potent antinociceptive isoxazolidine from C-(pyridin-3-yl)-N-phenylnitrone in the light of molecular electron density theory [PDF]
Journal of the Serbian Chemical Society, 2020 [3+2] cycloaddition reaction of C-(pyridin-3-yl)-N-phenylnitrone and 2-propen-1-ol yields stereochemically defined potent antinociceptive isoxazolidine derivative.
Acharjee Nivedita
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