Complex H-bonded silanol network in zeolites revealed by IR and NMR spectroscopy combined with DFT calculations
Eddy Dib, Izabel Medeiros Costa, Georgi N. Vayssilov, Hristiyan A. Aleksandrov, Svetlana Mintova
Abstract
We report a new classification of silanols in zeolites based on their specific spectral behavior and participation in hydrogen bonds combining experimental IR and NMR spectroscopic analyses and DFT modeling.
Topics & Concepts
SilanolHydrogen bondPhysical chemistryComputational chemistryMaterials scienceNuclear magnetic resonance spectroscopySpectroscopyDensity functional theoryInfrared spectroscopyChemistryMoleculeOrganic chemistryCatalysisPhysicsQuantum mechanicsZeolite Catalysis and SynthesisAdvanced NMR Techniques and ApplicationsCrystallography and molecular interactions