Computational Analysis of the Dimetallic Bond within Octachloroditechnetate Anions
Poster Number
6
Format
Poster Presentation
Faculty Mentor Name
Anthony Dutoi
Faculty Mentor Department
Chemistry
Abstract/Artist Statement
When examining the bonds between atoms, a general rule predicts that as bond order decreases, bond length increases. However, in a previous study, it has been observed that upon the addition of an electron to the Tc2Cl8 2- anion, both the bond order and the bond length between the technetium atoms within the anion decreases. The initial direction of this project focused on the development of an energy level diagram that could reproduce the bond orders calculated by the study. Preliminary diagrams reviewed that calculations using various models produced different orbitals which lead to distinct energy level diagrams. Upon examination of the diagrams, there seemed to be no obvious pattern within the results from the models. It was decided that the simplified view of bond order cannot be used reliably across each of the different diagrams for the purpose of describing the technetiumtechnetium bond. A more useful method for investigating the nature of the molecular orbitals within the octachloroditechnetate anions involves characterizing the orbitals in terms of changes in energy with respect to changes in bond length. By graphing the energy of each molecular orbital as a function of the distance between the two technetium atoms, the degree in which each orbital contributes to the bonding between the atoms can be determined. From an initial graph, it was found that the molecular orbitals behaved strangely at around a bond distance of 2 Å, the observed bond distance between the technetium atoms within the octachloroditechnetate anions. The odd behavior of the graph at this length between the atoms could indicate that some feature of the 2 Å bond distance has an effect on the behavior of the anions’ molecular orbitals.
Location
DeRosa University Center, Ballroom
Start Date
25-4-2015 2:00 PM
End Date
25-4-2015 4:00 PM
Computational Analysis of the Dimetallic Bond within Octachloroditechnetate Anions
DeRosa University Center, Ballroom
When examining the bonds between atoms, a general rule predicts that as bond order decreases, bond length increases. However, in a previous study, it has been observed that upon the addition of an electron to the Tc2Cl8 2- anion, both the bond order and the bond length between the technetium atoms within the anion decreases. The initial direction of this project focused on the development of an energy level diagram that could reproduce the bond orders calculated by the study. Preliminary diagrams reviewed that calculations using various models produced different orbitals which lead to distinct energy level diagrams. Upon examination of the diagrams, there seemed to be no obvious pattern within the results from the models. It was decided that the simplified view of bond order cannot be used reliably across each of the different diagrams for the purpose of describing the technetiumtechnetium bond. A more useful method for investigating the nature of the molecular orbitals within the octachloroditechnetate anions involves characterizing the orbitals in terms of changes in energy with respect to changes in bond length. By graphing the energy of each molecular orbital as a function of the distance between the two technetium atoms, the degree in which each orbital contributes to the bonding between the atoms can be determined. From an initial graph, it was found that the molecular orbitals behaved strangely at around a bond distance of 2 Å, the observed bond distance between the technetium atoms within the octachloroditechnetate anions. The odd behavior of the graph at this length between the atoms could indicate that some feature of the 2 Å bond distance has an effect on the behavior of the anions’ molecular orbitals.