Computational studies of complexes of early actinides with the Schiff-Base polypyrrolic ligand in comparison to the U(VI) analogues
| dc.contributor.author | Kour, Gurpreet | |
| dc.contributor.examiningcommittee | Herbert, David (Chemistry) Deng, Chuang (Mechanical Engineering) | en_US |
| dc.contributor.supervisor | Schreckenbach, Georg (Chemistry) | en_US |
| dc.date.accessioned | 2018-04-18T13:52:42Z | |
| dc.date.available | 2018-04-18T13:52:42Z | |
| dc.date.issued | 2018 | |
| dc.date.submitted | 2018-03-28T19:13:12Z | en |
| dc.date.submitted | 2018-04-18T08:45:58Z | en |
| dc.degree.discipline | Chemistry | en_US |
| dc.degree.level | Master of Science (M.Sc.) | en_US |
| dc.description.abstract | A series of mononuclear and binuclear complexes of Th(IV), Pa(IV), Pa(V) and U(IV) with the octadentate tetraanionic Pacman ligand were investigated in comparison to their already known uranium (VI) analogues using relativistic density functional theory. The character of the bonding in these complexes was investigated using various quantum chemical parameters including bond lengths, bond orders and the topological analysis of the electron density using the quantum theory of atoms-in-molecules (QTAIM). In another case, we investigated the bonding behavior of the actinyl in case of heterobinuclear complexes with the variation of the actinides (Th, Pa, U, Np and Pu), their oxidation states as well as with the 1variation of the transition metal in the lower pocket of the macrocycle. Optimized geometries, bond lengths, bond angles, atomic charges, natural bond order analysis and QTAIM analysis of the bonding interactions in these complexes were studied. All these complexes exhibit cation-cation interactions | en_US |
| dc.description.note | May 2018 | en_US |
| dc.identifier.uri | http://hdl.handle.net/1993/32985 | |
| dc.language.iso | eng | en_US |
| dc.rights | open access | en_US |
| dc.subject | Chemistry | en_US |
| dc.title | Computational studies of complexes of early actinides with the Schiff-Base polypyrrolic ligand in comparison to the U(VI) analogues | en_US |
| dc.type | master thesis | en_US |