0000000000985582

AUTHOR

Agnieszka ŁApczuk-krygier

showing 4 related works from this author

The structural aspects of the transformation of 3-nitroisoxazoline-2-oxide to 1-aza-2,8-dioxabicyclo[3.3.0]octane derivatives: Experimental and MEDT …

2019

Abstract Reaction of 3-nitroisoxazoline-2-oxide with monosubstituted ethenes, first time documented fifty years ago, have been reviewed. Structures of phenyl and cyano derivatives of 1-aza-2,8-dioxabicyclo[3.3.0]octane produced in [3 + 2] cycloaddition (32CA) between styrene and acrylonitrile with 3-nitroisoxazoline-2-oxide were determined through single crystal XRD analysis. The molecular mechanism of the title 32CA has been also analyzed within the Molecular Electron Density Theory (MEDT) based on the M06-2X(PCM)/6-311 + G(d,p) calculations.

Electron densityElectron localization functionChemistryOrganic ChemistryOxide(3+2) cycloadditionCycloadditionElectron localization functionMolecular electron density theoryAnalytical ChemistryStyreneInorganic Chemistrychemistry.chemical_compoundPhysical chemistryAcrylonitrile3-nitroisoxazoline-2-oxideSingle crystalSpectroscopyXRD analysisOctaneJournal of Molecular Structure
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A Comprehensive Experimental and Theoretical Study on the [{(η5-C5H5)2Zr[P(µ-PNEt2)2P(NEt2)2P]}]2O Crystalline System

2021

The structure of tetraphosphetane zirconium complex C52H100N8OP10Zr21 was determined by single crystal X-ray diffraction analysis. The crystal belongs to the monoclinic system, space group P21/c, with a = 19.6452(14), b = 17.8701(12), c = 20.7963(14)Å, α = γ = 90°, β = 112.953(7)°, V = 6722.7(8)Å3, Z = 4. The electronic structure of the organometallic complex has been characterized within the framework of Quantum Chemical Topology. The topology of the Electron Localization Function (ELF) and the electron density according to the Quantum Theory of Atoms in Molecules (QTAIM) show no covalent bonds involving the Zr atom, but rather dative, coordinate interactions between the metal and the liga…

Organic ChemistryPharmaceutical SciencephosphetaneX-ray crystal structureArticleAnalytical ChemistryQD241-441ELFQTAIMChemistry (miscellaneous)zirconoceneX-ray crystal structure; zirconocene; phosphetane; ELF; QTAIMDrug DiscoveryMolecular MedicinePhysical and Theoretical ChemistryMolecules
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CCDC 1898860: Experimental Crystal Structure Determination

2019

Related Article: Przemysław Woliński, Agnieszka Kącka-Zych, Błażej Dziuk, Krzysztof Ejsmont, Agnieszka Łapczuk-Krygier, Ewa Dresler|2019|J.Mol.Struct.|1192|27|doi:10.1016/j.molstruc.2019.04.061

Space GroupCrystallographyCrystal SystemCrystal Structure3a-nitrotetrahydro-2H-[12]oxazolo[23-b][12]oxazole-2-carbonitrileCell ParametersExperimental 3D Coordinates
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CCDC 1898859: Experimental Crystal Structure Determination

2019

Related Article: Przemysław Woliński, Agnieszka Kącka-Zych, Błażej Dziuk, Krzysztof Ejsmont, Agnieszka Łapczuk-Krygier, Ewa Dresler|2019|J.Mol.Struct.|1192|27|doi:10.1016/j.molstruc.2019.04.061

Space GroupCrystallographyCrystal SystemCrystal Structure3a-nitro-2-phenyltetrahydro-2H-[12]oxazolo[23-b][12]oxazoleCell ParametersExperimental 3D Coordinates
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