Search results for " IR spectra"

showing 2 items of 2 documents

Modelling IR Spectra of Sulfonated Polyether Ether Ketone (SPEEK) Membranes for Fuel Cells

2020

Authors acknowledge support from LSC project No 2014/666 ERDF and students ( ) support from project 2DP/2.1.1.1.0/14/APIA/VIAA/009.

020209 energyMechanical EngineeringProton Conducting MembranesInfrared spectroscopySulfonated Poly(Ether Ether Ketone)02 engineering and technology021001 nanoscience & nanotechnology7. Clean energyATR-IR spectraPolyether ether ketonechemistry.chemical_compoundMembranechemistryMechanics of MaterialsPolymer chemistry:NATURAL SCIENCES:Physics [Research Subject Categories]Theoretical IR spectra0202 electrical engineering electronic engineering information engineeringFuel cellsGeneral Materials Science0210 nano-technologyKey Engineering Materials
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Structural and Molecular Characterization of meso-Substituted Zinc Porphyrins: A DFT Supported Study

2011

Structural parameters of a range of over 100 meso-substituted zinc porphyrins were reviewed and compared to show how far the nature of the functional group may affect the interatomic distances and bond angles within the porphyrin core. It was proved that even despite evident deformations of the molecular structure, involving twisting of the porphyrin's central plane, the coupled π-bonding system remains flexible and stable. DFT calculations were applied to a number of selected porphyrins representative for the reviewed compounds to emphasize the relevance of theoretical methods in structural investigations of complex macrocyclic molecular systems. Experimental and DFT-simulated IR spectral …

Models Molecularzinc porphyrins; molecular structure; DFT theoretical calculations; IR spectraPorphyrinsSpectrophotometry InfraredStereochemistrySurface PropertiesPharmaceutical Sciencechemistry.chemical_elementInfrared spectroscopyContext (language use)molecular structureZincCrystallography X-RayVibrationArticleAnalytical Chemistrylcsh:QD241-441chemistry.chemical_compoundDFT theoretical calculationslcsh:Organic chemistryComputational chemistryDrug Discoveryzinc porphyrins molecular structure DFT theoretical calculations IR spectraSpectroscopy Fourier Transform InfraredMoleculeMoietyComputer SimulationPyrrolesPhysical and Theoretical ChemistryIR spectraOrganic ChemistryPorphyrinzinc porphyrinsZincMolecular geometrychemistryModels ChemicalChemistry (miscellaneous)Functional groupMicroscopy Electron ScanningMolecular MedicineQuantum TheoryMolecules
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