Quantum-mechanical approach to understanding acid-base interactions at metal-polymer interfaces

Abstract

Molecular orbital theory is presented as a means to understanding metal-polymer interfacial chemistry. While the systems used in molecular orbital studies tend to be rather idealized, much insight may be gained from such studies. Three different investigations are cited as examples of the applicability of molecular orbital theory in describing how functional groups of an adsorbate bond to a metal surface as well as how quantum-mechanical calculations may be used to interpret experimental data, e.g. photoelectron spectra. Experimental techniques (nucleophilic displacement, isoelectric points, flow microcalorimetry, and temperature-programmed desorption) for determining acid-base interactions are also discussed briefly.

Keywords:

• Quantum chemistry
• interfacial chemistry
• metal-polymer interfaces
• acid-base chemistry
• surface chemistry