St-Amant, Alain,Osborne, Sebastien2013-11-072013-11-0720032003Source: Masters Abstracts International, Volume: 42-06, page: 2212.http://hdl.handle.net/10393/26530http://dx.doi.org/10.20381/ruor-18229A Generalized COnductor-Like Solvation MOdel (GCOSMO) was implemented within our own Density Functional Theory software, DeFT, combined with a Solvent Interaction Potential (SIP) algorithm to assign the atomic radii. The SIP radii were tested against a set of fixed radii from the literature. We concluded that the SIP radii outperform the fixed radii. We successfully reproduced the solvation of glycine and the tautomerization of 2-hydroxypyridine/2-pyridone in solution with our GCOSMO/SIP approach. A hybrid DeFT/Mopac Monte Carlo (MC) algorithm was also implemented. The algorithm differs from purely ab initio MC by inserting a secondary semi-empirical MC chain between each ab initio configuration of the main chain. This leads to a reduction of the correlation between the configurations and a more efficient sampling of the potential energy surface. Two reactions were studied: the conrotatory ring opening of cyclobutene and the Diels-Alder reaction of ethylene and butadiene to form cyclohexene.78 p.enChemistry, Physical.Thesis