Computational chemistry is a largely theoretical approach to studying chemistry. In this field of chemistry, sophisticated mathematical models and computers are used to calculate properties of chemical species from fundamental principles. In this study, electronic structure methods were used to calculate the energy of CO2-capturing reactions as well as the bond length and angle of the CO2 in the product. More specifically, we investigated the effects of adding different substituent groups to benzene and cyclohexane rings that are part of our candidate CO2 capture systems. In addition, several different computational methods and basis sets were compared to provide more information on the accuracy of our results.
Laura Kelton, ’12
Major: Mathematics and Statistics, Chemistry
Sponsor: Craig Teague