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Ab initio INVESTIGATIONS INTO THE GEOMETRY AND ELECTRONIC EXCITATIONS OF NOVEL RUTHENIUM CHLORIDE CLUSTERS

In efforts to coordinate carbohydrates to transition metal centres, the coordination of D-(+)-Glucosamine to ruthenium was performed. The product from this reaction was a vibrant blue substance that degraded in a characteristic fashion of blue to green to yellow, indistinguishable to that of the ruthenium coordination precursor “Ruthenium Blue”. The MALDI-ToF-MS spectra of the blue product and subsequent green and yellow degradation products showed the presence of a series of [RuxCly]- ruthenium chloride clusters. Structures of the clusters and their respective electronic excitations were determined using ab initio calculations. Calculations were performed using Density Functional Theory and the CIE1931 colour metric was used to process the electronic excitations into a physically perceived colour. The optimized structures that resulted from the ab initio calculations had the same physically perceived colour as the species found in the product, and thus could be another possibility into the composition of “Ruthenium Blue”.

Identiferoai:union.ndltd.org:LACETR/oai:collectionscanada.gc.ca:OGU.10214/3141
Date22 November 2011
CreatorsBoncheff, Alexander George
ContributorsMonteiro, Mario
Source SetsLibrary and Archives Canada ETDs Repository / Centre d'archives des thèses électroniques de Bibliothèque et Archives Canada
LanguageEnglish
Detected LanguageEnglish
TypeThesis

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