The phenoxy/phenol/copper cation: A minimalistic model of bonding relations in active centers of mononuclear copper enzymes

Abstract

The "bare" complex [Cu(PhOH)(PhO)](+) with a phenol (PhOH) and a phenoxy (PhO) ligand bound to copper is studied by mass spectrometry, infrared multi-photon dissociation, and DFT calculations.

Keywords

• copper
• density functional calculations
• enzymes
• IR spectroscopy
• mass spectrometry
• phenols
• phase ion chemistry
• gaussian-basis sets
• gas-phase
• galactose-oxidase
• mass-spectrometry
• electrospray-ionization
• electronic-structures
• correlation-energy
• pi interactions
• force-fields