V - MSpace at the University of Manitoba

2.4 Molecular Properties Investigated
Such molecular properties as the nature of bonding, relative Gibbs free energies,
solvation energies, dipole moments, bond lengths, bond angles, bond orders, atomic
charges, vibrational frequencies and metal coordinations are addressed and compared to
experimental results where possible. Lastly, a determination of oxidation reduction
(redox) potentials was made.
There are various methods of structural formation—radical and ionic are thought
to be the most common—for the complexes we analyze in our two case studies. As for
the nature of bonding it is often subject to interpretation and we therefore use descriptions
such as covalent (based on bond multiplicity), mixed covalent/ionic, and ionic (based on
atomic charges). However, this is done in a relative sense rather than an absolute one,
with the use of qualifying terms such as mostly, predominantly, and weakly often
necessary to clarify such descriptions. Furthermore, in order to answer certain questions
regarding our aims or goals, we analyze specific atomic pairings which provide
information unique to the structure, as well as identifying distinguishing features
potentially helpful to experimental identification.
Relative Gibbs free energies and solvation energies are mostly used to provide
relative stability information on the many structures analyzed in gas–phase and solution.
Calculations of dipole moments, bond lengths, bond angles, bond orders, atomic
charges, and vibrational frequencies are typically built into the variety of computational
software packages available including the ones we use. We chose to use Mayer bond
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