Product selection analysis for azo group formation by computational modeling
Presenter(s)
Jessie Johnson, Megan Johnson, and Kiley Passow
Abstract
Theoretical predictions of the relative stabilities (measured by Gibbs free energy values) and infrared (IR) spectra of structural isomers of several azo compounds were computed using molecular modeling software. Correlation between the location of the nitrogen attachment site to a phenol compound and relative isomer stability was investigated. Theoretical IR spectra were compared to experimental spectra for these compounds to assess the validity of the theoretical stability predictions.
College
College of Science & Engineering
Department
Chemistry
Campus
Winona
First Advisor/Mentor
Hannah Leverentz-Culp
Second Advisor/Mentor
Joseph West
Location
Kryzsko Great River Ballroom, Winona, Minnesota; United States
Start Date
4-23-2026 2:00 PM
End Date
4-23-2026 3:00 PM
Presentation Type
Poster Session
Format of Presentation or Performance
In-Person
Session
2b=2pm-3pm
Poster Number
26
Product selection analysis for azo group formation by computational modeling
Kryzsko Great River Ballroom, Winona, Minnesota; United States
Theoretical predictions of the relative stabilities (measured by Gibbs free energy values) and infrared (IR) spectra of structural isomers of several azo compounds were computed using molecular modeling software. Correlation between the location of the nitrogen attachment site to a phenol compound and relative isomer stability was investigated. Theoretical IR spectra were compared to experimental spectra for these compounds to assess the validity of the theoretical stability predictions.
Comments
Johnson, Jessie; Johnson, Megan M; Passow, Kiley A