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Title: Crystallographic and modelling studies of organic ligands on metal surfaces
Author: Harris, Steven Gordon
Awarding Body: University of Edinburgh
Current Institution: University of Edinburgh
Date of Award: 1999
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Molecular modelling techniques have been applied to the investigation of structures of stable complexes which form when organic ligands bind to lightly oxidised metal surfaces. Such complexes are thought to protect metal surfaces and account for modification effects in applications such as corrosion protection, adhesion promotion and lubrication enhancement. Three separate projects were undertaken: a) benzotriazole as a corrosion inhibitor for copper, b) 3-(4-methylbenzoyl)-propionic acid as a corrosion inhibitor for iron/steel, and c) 1,2,3,-trihydroxybenzne or pyrogallol derivatives as dispersants for aluminium trihydroxide. Surface-sensitive physical experimental techniques do not currently provide structural information from such interfaces with a sufficient level of resolution. For any given system involving a metal substrate and a surface-active ligand, the fundamental approach involved simulating the chemisorption of a monolayer of the organic onto the oxidised metal surface. Models for this were obtained by considering prominent (hydr)oxide compounds and assessing their likely surface structures on the merits of crystal morphology observations and calculations. The organic active was attached to those surfaces in chemically realistic coordination modes as observed in relevant polynuclear crystal structures. Some of these were determined locally and others were obtained from the Cambridge Structural Database. Interfacial models were treated with force field-based molecular mechanics and dynamics methods which were customised for this application. Results were assessed in terms of conventional coordination stereochemistry and the implications that surface packing arrangements would have on surface protection.
Supervisor: Not available Sponsor: Not available
Qualification Name: Thesis (Ph.D.) Qualification Level: Doctoral
EThOS ID:  DOI: Not available