Introduction of a Computational Chemistry Course-Based Undergraduate Research Experience (CURE) into an Advanced Organic Chemistry Lab: An Investigation of Propellane Formation

Abstract

The introduction of basic computational chemistry concepts is becoming an integral part of any complete undergraduate curriculum in chemistry. The advanced organic chemistry course affords laboratory time in which some focused study of computational chemistry is possible. Although learning how to carry out basic computational manipulations is important, interest in computational chemistry can be instilled by carrying out a research-like experience. We incorporated a course-based undergraduate research experience (CURE) into our advanced organic chemistry lab course in which students, as a group, studied the spontaneous formation of strained propellane compounds from the corresponding anionic bridgehead bromide precursor compounds. Completing the calculations and data analysis as a class simulated a true research project, and led to the discovery of results from which interesting conclusions were drawn. Student feedback was generally very positive and suggested that this project gave them a strong sense for how computational chemistry research is conducted.