Product selection analysis for azo group formation by computational modeling

Presenter(s)

Ellery Appel, Mason Wadewitz, Katalena Hay and Wyatt Laborde

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 K. West

Start Date

4-24-2025 2:00 PM

End Date

4-24-2025 3:00 PM

Presentation Type

Poster Session

Format of Presentation or Performance

In-Person

Session

2b=2pm-3pm

Poster Number

52

Comments

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Apr 24th, 2:00 PM Apr 24th, 3:00 PM

Product selection analysis for azo group formation by computational modeling

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.