The innovation engine for new materials

Joshua De Oliveira

Major: 

Chemical Engineering

Mentor(s): 

Don Aue

Faculty Sponsor(s): 

Don Aue

Faculty Sponsor's Department(s): 

Chemistry and Biochemistry

Project Title: 

Finding the Magnitude of the Anomeric Effect Through Computational Analysis

Project Description: 

Current models for long sugar chains cannot precisely account for the lone pair and antibonding orbital interaction, known as the “Anomeric effect” because the magnitude for this interaction has not been determined along with computational advances. Through quantum computation, our goal is to measure the magnitude of electronic energy a molecule gains when the lone pair of an oxygen or nitrogen atom is delocalized into the antibonding orbital of a C-O or C-N bond. Although long sugar chains cannot be modeled to measure this effect due to their increased complexity, condensed models can be used with the latest Gaussian 09 software to develop an accurate approximation of how strong the anomeric interactions are. Gaussian software approximates a solution for the Schrödinger equation while changing atoms to different positions in order to measure different combinations of interactions such as hydrogen bonding, steric interactions, and anomeric effects. Knowing that each solution approximates the total electronic energy for that geometry, our target value would be the difference in energy when the anomeric effect comes into play.