Lone pair <i>versus</i> aromatic interactions on metal oxide surfaces: a combined spectroscopic and computational study
Afia Saleem, Hamza Khan, Syed Majid Bukhari, Lotfi Ben Tahar, Umar Farooq, Ahson Jabbar Shaikh
Abstract
interactions outweigh π-conjugated systems and that aromatic groups may even hinder binding, it provides crucial guidance for tailoring surface-active molecules. This dual experimental-computational approach establishes a framework for designing next-generation functional materials.
Topics & Concepts
Lone pairDensity functional theoryMetalChemistryMoleculeAromaticityComputational chemistryZincOxideBinding energyLigand (biochemistry)NanoparticleChemical physicsSpectroscopyCrystallographyElectronic structurePhotochemistryPyrazineRational designMaterials scienceElectronic effectNanotechnologyAdvanced Chemical Physics StudiesSynthesis and Properties of Aromatic CompoundsSurface Chemistry and Catalysis