Abstract by Dallin Albright
A charge transfer model for use with bond valence
The valence multipole model of Bickmore and coworkers relates the lengths and spatial distribution of chemical bonds around each atom to structural energy. One important part of this is to develop a relationship between bond dissociation energy and bond valence (bond order calculated from bond length) for each bond type considered. However, there can be small, but significant changes in a given bond's dissociation energy based on the identities of other atoms linked to the two atoms in the bond. This occurs because differences in electronegativity between these neighboring atoms cause subtle shifts in electron density. To address this, I am performing high-level quantum mechanical calculations and electrostatic potential (ESP) population analysis to calculate the partial charges on atoms in different bonding configurations, and relate those to calculated bond dissociation energies. I will then analyze these data so we can create a model of charge transfer between atoms based on bond valence, electronegativity, and other considerations. This model will be used to make context-based adjustments to bond dissociation energy vs. bond valence relationships.