An Investigation into the Molecular Dynamics of the Laser Induced Dissociation of 2-Bromoethanol
School of Health Sciences
Computational Chemistry, Physical Chemistry
French, Kirk, "An Investigation into the Molecular Dynamics of the Laser Induced Dissociation of 2-Bromoethanol" (2020). Senior Honors Theses. 991.
The unimolecular dissociation of 2-bromoethanol is investigated using computational chemistry methods both to test the reliability of the theories and methods of computational chemistry and to explore the internal mechanism of the dissociation. The dissociation of the bromine ion from 2-bromoethanol was experimentally observed in a previous publication by Ratliff et. al. These experimental results were compared in this thesis to computational calculations of their research. The method of TD-B3LYP proved to be inadequate in this venture except for the lowest energies of the most stable conformer of 2-bromoethanol. However, interesting mechanisms were found such as the formation of HBr as a byproduct of the dissociation.