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Copper-organonitrogen complexes are studied by threshold photoionization and zero electron kinetic energy photoelectron spectroscopy. These complexes are prepared in pulsed laser vaporization supersonic molecular beams. Adiabatic ionization energies of the neutral species and vibrational frequencies of the neutral and ionic complexes were measured. Metal-ligand bond dissociation energies were obtained from the theoretical calculations or the experiments. More importantly, by combining the spectroscopic measurements, quantum chemical calculations, and spectral simulations, metal-ligand bonding structures are determined for copper complexes of diamines, pyridine, diazines, aminopyridines, polypyridines, and imidazole. The Cu-ethylenediamine, -(1,3-propanediamine), and -(1,4-butenediamine) complexes have been determined to be in a hydrogen-bond stabilized monodentate configuration. However, Cu atom binds to both two nitrogens in the methyl-substituted ethylenediamines. The change of the Cu binding from the monodentate to the bidentate mode arises from the competition between copper coordination and hydrogen bonding. Although pyridine, diazines, and imidazole molecules can function as a s-donor through the nitrogen atom, a p-acceptor or p-donor through six-membered or five-membered aromatic ring, only the s bonding mode is predicted by the theory and identified by the ZEKE spectroscopy. For aminopyridine molecules, s bonding through the sp2 or sp3 hybrid electron lone pair and p bonding through the pyridine ring are possible. Yet, the s bonding through the sp2 electron donation is calculated to be the strongest, and the Cuaminopyridine complexes formed by such bonding mechanism are identified by the experiments. Moreover, monodentate Cu-(4,4'-bipyridine), bidentate Cu-(2,2'-bipyridine) and Cu-(1,10-phenanthroline), and tridentate Cu-(2,2':6',2?-terpyridine) are established to be the most stable structure and are observed by experiments. It is surprising to find that the tridendate planar structure of Cu-(2,2':6',2?-terpyridine) changes to a twisted Cs structure upon ionization.

Placé à la frontière entre l'informatique graphique et la physique, le rendu d'image physiquement réaliste est un domaine qui tente de créer des images en simulant le comportement optique des matériaux. Les applications sont multiples : restauration virtuelle d'oeuvre du patrimoine, simulation d'effets optiques, rendu industriel pour la conception, voire même, conception assistée par ordinateur de la couleur. Cette thèse présente les travaux réalisés au cours du projet Virtuelium, un logiciel de rendu d'image physiquement réaliste dont la quatrième version a été développée dans le cadre de cette thèse. Elle en présente les principes et méthodologies utilisés pour les mesures et la validation des résultats. Nous présentons aussi plusieurs travaux réalisés durant cette thèse avec cet outil : de la restauration virtuelle à la bio-photonique sans oublier un aperçu de rendu de "matériaux à effet", pour des applications industrielles (peintures, encres, cosmétiques, etc.). / Laying between computer graphics and physics, the rendering of physically based images is a domain that attempt to create images by simulating the optical behaviour of materials interacting with light (either natural or not). There are several applications : virtual restoration of cultural heritage artefacts, simulation of optical effects, industrial rendering for design and even computer-aided design of colour. This thesis presents the works realised within Virtuelium project framework, a physically based rendering software. The fourth version was developed during this thesis. Here will be presented the principles and methodologies involved for the measurements and the validation of the obtained results. We present also several works that have been done during that thesis using Virtuelium: from virtual restoration to bio-photonics, including an overview of iridescent pigments rendered for an industrial purpose.