dc.contributor.author |
Harb, Hassan Mohammad, |
dc.date.accessioned |
2017-08-30T14:15:32Z |
dc.date.available |
2017-08-30T14:15:32Z |
dc.date.issued |
2015 |
dc.date.submitted |
2015 |
dc.identifier.other |
b18424478 |
dc.identifier.uri |
http://hdl.handle.net/10938/10887 |
dc.description |
Thesis. M.S. American University of Beirut. Department of Chemistry, 2015. T:6339 |
dc.description |
Advisor : Dr. Faraj Hasanayn, Associate Professor, Chemistry ; Members of Committee : Dr. Mazen Al-Ghoul, Professor, Chemistry ; Dr. Houssam El-Rassy, Associate Professor, Chemistry. |
dc.description |
Includes bibliographical references (leaves 74-80) |
dc.description.abstract |
Electronic structure DFT method had been used to investigate the mechanism of ester hydrogenation by a known octahedral ruthenium hydride catalyst having a PNN pincer type ligand. Our results identified a direct low-energy reaction path connecting the ester and the octahedral ruthenium hydride with an octahedral ruthenium alkoxide and an aldehyde. This path represents a novel ion-pair metathesis mode in which a hydride and an alkoxide are exchanged between a metal and an acyl group in an outer sphere mode. A related path is computed for the reaction of a carboxamide. The given reaction path provides a new perspective to understanding the mechanism of the given catalyst that is radically different from the generally accepted metal-ligand cooperation mechanism invoking a formation and reaction of a hemiacetal. The calculations are also used to identify new complexes that may be used to support the proposed mechanism experimentally. |
dc.format.extent |
1 online resource (ix, 80 leaves) : color illustrations |
dc.language.iso |
eng |
dc.relation.ispartof |
Theses, Dissertations, and Projects |
dc.subject.classification |
T:006339 |
dc.subject.lcsh |
Green chemistry. |
dc.subject.lcsh |
Chemistry, Inorganic. |
dc.subject.lcsh |
Chemistry, Physical and theoretical. |
dc.subject.lcsh |
Esters. |
dc.subject.lcsh |
Ruthenium. |
dc.title |
A metathesis model for ester hydrogeation by a ruthenium octahedral complex using DFT calculations - |
dc.type |
Thesis |
dc.contributor.department |
Faculty of Arts and Sciences. |
dc.contributor.department |
Department of Chemistry. |
dc.contributor.institution |
American University of Beirut. |