Search results for "DFT theoretical calculations"

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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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