Computational Investigations of o-Arylimino-substituted Benzoic Acids
Abstract
o-Arylimino benzoic acids present a range of speciation possibilities arising from conformational and tautomeric options of the acidic hydrogen. In polar protic media, it is plausible that the hydrogen atom of the carboxyl group could also be found attached to the nitrogen of the imine group, thus creating a zwitterionic iminium carboxylate. All plausible forms were modeled to determine relative energetic favorability. Moreover, UV-visible spectra were modeled by TD-DFT methods for all forms enabling subsequent comparison with experimentally obtained spectra.
College
College of Science & Engineering
Department
Chemistry
Campus
Winona
First Advisor/Mentor
Hannah Leverentz-Culp
Second Advisor/Mentor
Joseph West
Location
Ballroom - Kryzsko Commons
Start Date
4-18-2024 1:00 PM
End Date
4-18-2024 2:00 PM
Presentation Type
Poster Session
Format of Presentation or Performance
In-Person
Session
2a=1pm-2pm
Poster Number
23
Computational Investigations of o-Arylimino-substituted Benzoic Acids
Ballroom - Kryzsko Commons
o-Arylimino benzoic acids present a range of speciation possibilities arising from conformational and tautomeric options of the acidic hydrogen. In polar protic media, it is plausible that the hydrogen atom of the carboxyl group could also be found attached to the nitrogen of the imine group, thus creating a zwitterionic iminium carboxylate. All plausible forms were modeled to determine relative energetic favorability. Moreover, UV-visible spectra were modeled by TD-DFT methods for all forms enabling subsequent comparison with experimentally obtained spectra.
