Computational Study of the Rotational Barrier in Indole Derivatives

Author

Javaughn Martinez

Document Type

Honors Thesis

Degree Name

Bachelor of Science in Biological Sciences

Date of Award

Spring 4-20-2023

Abstract

The purpose of this computational study is to understand the rotational barrier in indole derivatives, leading to stereoisomers, specifically atropisomers, which will impact the research direction focused on the development of a porphyrin hosts in Professor Starnes’s group. The Starnes research group is working to synthesize a porphyrin host that can function as a sensor or to remove harmful and deleterious anions such as phosphate and nitrates (Busschaert, et al, 2015). We will utilize the data provided to understand the required energy to restrict a rotation around the indole-benzene bond. To do so, the indole derivatives will be studied using Spartan by Wavefunction to investigate the rotational properties with different alkyl groups and other substituents added near the indole-benzene bond.

Advisor

Stephen Starnes

Recommended Citation

Martinez, Javaughn, "Computational Study of the Rotational Barrier in Indole Derivatives" (2023). Honors Theses. 203.
https://lair.etamu.edu/honorstheses/203