Author: Ewelina Kozubek

0000000001311560

AUTHOR

Ewelina Kozubek

showing 4 related works from this author

Theoretical Multipolar Atom Model Transfer in Nitro-Derivatives of N-Methylaniline

2014

The nitroanilines are an example of compounds in which the coexistence of electron-rich and electron-deficient substituents, connected through a conjugated π-electronic system, makes their molecular second-order hyperpolarizability and second-harmonic generation efficiency particularly high. This property makes them extremely interesting from the point of view of charge density distribution analysis. The electron density of three isomeric molecules, i.e., N-methyl-2-nitroaniline, N-methyl-3-nitroaniline, and N-methyl-4-nitroaniline, was calculated theoretically through the multipolar atom model transfer. Two types of refinement models, i.e., multipolar atom model (MAM) and independent atom …

Electron densityChemistryHyperpolarizabilityCharge densityGeneral ChemistryElectronConjugated systemCondensed Matter PhysicsMolecular physicschemistry.chemical_compoundDistribution (mathematics)MoleculeN-MethylanilineGeneral Materials ScienceAtomic physicsCrystal Growth & Design

researchProduct

CCDC 992622: Experimental Crystal Structure Determination

2015

Related Article: Katarzyna Gajda, Zdzisław Daszkiewicz, Ewelina Kozubek, Krzysztof Ejsmont, Bartosz Zarychta|2014|Cryst.Growth Des.|14|5737|doi:10.1021/cg500984p

Space GroupCrystallographyCrystal SystemCrystal StructureN-methyl-4-nitroanilineCell ParametersExperimental 3D Coordinates

researchProduct

CCDC 988567: Experimental Crystal Structure Determination

2015

Related Article: Katarzyna Gajda, Zdzisław Daszkiewicz, Ewelina Kozubek, Krzysztof Ejsmont, Bartosz Zarychta|2014|Cryst.Growth Des.|14|5737|doi:10.1021/cg500984p

Space GroupCrystallographyCrystal SystemCrystal StructureN-Methyl-N-2-nitrophenylanilineCell ParametersExperimental 3D Coordinates

researchProduct

CCDC 988568: Experimental Crystal Structure Determination

2015

Related Article: Katarzyna Gajda, Zdzisław Daszkiewicz, Ewelina Kozubek, Krzysztof Ejsmont, Bartosz Zarychta|2014|Cryst.Growth Des.|14|5737|doi:10.1021/cg500984p

Space GroupCrystallographyCrystal SystemCrystal StructureCell ParametersN-Methyl-3-nitrophenylanilineExperimental 3D Coordinates

researchProduct

PEPhysical Sciences and Engineering
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