Faculty Mentor: Dr. Seann Mulcahy
Axially chiral molecules that have high barriers to rotation about a single bond are called atropisomers. This project aims to expand information on atropisomeric β-carbolines by utilizing computational chemistry to generate energy profiles and determine the barriers to rotation of a library of atropisomeric β-carboline compounds using the program Spartan. Various substituents on the atropisomeric β-carboline scaffold can impact steric strain, electronic effects, and intramolecular hydrogen bonding in the molecule. These factors can impede bond rotation. We will be able to determine which atropisomeric β-carbolines are the best suited to synthesize experimentally using knowledge about each substituent’s impact on the atropisomeric barrier to rotation.
4-29-2021 12:00 AM