0000000001311391

AUTHOR

Nele Konrad

showing 4 related works from this author

Supramolecular Chirogenesis in Bis-Porphyrin: Crystallographic Structure and CD Spectra for a Complex with a Chiral Guanidine Derivative

2021

The complexation of (3aR,7aR)-N-(3,5-bis(trifluoromethyl)phenyl)octahydro-2H-benzo[d]imidazol-2-imine (BTI), as a guest, to ethane-bridged bis(zinc octaethylporphyrin), bis(ZnOEP), as a host, has been studied by means of ultraviolet-visible (UV-Vis) and circular dichroism (CD) absorption spectroscopies, single crystal X-ray diffraction, and computational simulation. The formation of 1:2 host-guest complex was established by X-ray diffraction and UV-Vis titration studies. Two guest BTI molecules are located at the opposite sides of two porphyrin subunits of bis(ZnOEP) host, which is resting in the anti-conformation. The complexation of BTI molecules proceed via coordination of the imine nitr…

Circular dichroismPhysics and Astronomy (miscellaneous)General MathematicsImineSupramolecular chemistrychiralityCrystal structurehost-guest binding010402 general chemistryguanidine01 natural sciencesDFTsupramolecular chemistrykemialliset sidoksetchemistry.chemical_compoundsupramolekulaarinen kemiaComputer Science (miscellaneous)Molecule[CHIM]Chemical SciencesGuanidine010405 organic chemistrylcsh:Mathematicstiheysfunktionaaliteoriahost–guest bindinglcsh:QA1-939Porphyrin0104 chemical sciencescircular dichroismCrystallographyTD-DFT simulationchemistryChemistry (miscellaneous)Chirality (chemistry)porphyrin
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Thiourea Organocatalysts as Emerging Chiral Pollutants: En Route to Porphyrin-Based (Chir)Optical Sensing

2021

Environmental pollution with chiral organic compounds is an emerging problem requiring innovative sensing methods. Amino-functionalized thioureas, such as 2-(dimethylamino)cyclohexyl-(3,5-bis(trifluoromethyl)phenyl)thiourea (Takemoto’s catalyst), are widely used organocatalysts with virtually unknown environmental safety data. Ecotoxicity studies based on the Vibrio fischeri luminescence inhibition test reveal significant toxicity of Takemoto’s catalyst (EC50 = 7.9 mg/L) and its NH2-substituted analog (EC50 = 7.2–7.4 mg/L). The observed toxic effect was pronounced by the influence of the trifluoromethyl moiety. En route to the porphyrin-based chemosensing of Takemoto-type thioureas, their s…

Circular dichroismSupramolecular chemistrychiralitymonitorointiEnvironmental pollutionchiral amineVibrio fischeriQD415-436010402 general chemistryBiochemistry01 natural sciencesMedicinal chemistrysupramolecular chemistrybakteeritAnalytical Chemistry<i>Vibrio</i> <i>fischeri</i>chemistry.chemical_compoundkatalyytitrikkiyhdisteetsupramolekulaarinen kemiaMoiety[CHIM]Chemical Sciences[CHIM.COOR]Chemical Sciences/Coordination chemistryPhysical and Theoretical Chemistrythioureaorgaaniset yhdisteetchiral pollutantsTrifluoromethyl010405 organic chemistrytoxicityhost–guest bindingPorphyrin0104 chemical sciencesTakemoto’s catalystcircular dichroismekotoksikologiachemistryThiourea13. Climate action[SDV.TOX.ECO]Life Sciences [q-bio]/Toxicology/Ecotoxicology[SDE.BE]Environmental Sciences/Biodiversity and EcologyChirality (chemistry)porphyrinorganocatalyst
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CCDC 2081478: Experimental Crystal Structure Determination

2021

Related Article: Nele Konrad, Matvey Horetski, Mariliis Sihtm��e, Khai-Nghi Truong, Irina Osadchuk, Tatsiana Burankova, Marc Kielmann, Jasper Adamson, Anne Kahru, Kari Rissanen, Mathias O. Senge, Victor Borovkov, Riina Aav, Dzmitry Kananovich|2021|Chemosensors|9|278|doi:10.3390/chemosensors9100278

Space GroupCrystallographyCrystal SystemCrystal StructureCell Parameters{N-[2-(amino)cyclohexyl]-N'-phenylthiourea}-[5101520-tetrakis(4-chlorophenyl)porphyrinato]-zinc(ii) dichloromethane solvateExperimental 3D Coordinates
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CCDC 2051302: Experimental Crystal Structure Determination

2021

Related Article: Irina Osadchuk, Nele Konrad, Khai-Nghi Truong, Kari Rissanen, Eric Clot, Riina Aav, Dzmitry Kananovich, Victor Borovkov|2021|Symmetry|13|275|doi:10.3390/sym13020275

Space GroupCrystallography{mu-237812131718-octaethyl-5-[2-(237812131718-octaethylporphyrin-5-yl)ethyl]porphyrinato}-bis{N-[35-bis(trifluoromethyl)phenyl]octahydro-2H-benzimidazol-2-imine}-di-zinc(ii)Crystal SystemCrystal StructureCell ParametersExperimental 3D Coordinates
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