Modeling Geometric Isomer and Electron Configuration Preferences Alongside Absorbance and IR Spectra of Metal “Sunscreen” Complexes
Presenter(s)
Taelyn Stuve, Braunwyn Darrington, Nick Popovich, and Evan Swanstrom
Abstract
Trivalent, homoleptic complexes of avobenzone and oxybenzone with chromium, iron, and cobalt have all been modeled at the r2SCAN-3c level of theory in Orca. Structural energetics have revealed the preferred geometric isomers as well as electron configurations. Additionally, IR and UV-vis spectra have been generated allowing comparisons to experimentally obtained spectra for attempted modeling validation against synthesized and isolated complexes.
College
College of Science & Engineering
Department
Chemistry
Campus
Winona
First Advisor/Mentor
Joseph West
Location
Kryzsko Great River Ballroom, Winona, Minnesota; United States
Start Date
4-23-2026 1:00 PM
End Date
4-23-2026 2:00 PM
Presentation Type
Poster Session
Format of Presentation or Performance
In-Person
Session
2a=1pm-2pm
Poster Number
13
Modeling Geometric Isomer and Electron Configuration Preferences Alongside Absorbance and IR Spectra of Metal “Sunscreen” Complexes
Kryzsko Great River Ballroom, Winona, Minnesota; United States
Trivalent, homoleptic complexes of avobenzone and oxybenzone with chromium, iron, and cobalt have all been modeled at the r2SCAN-3c level of theory in Orca. Structural energetics have revealed the preferred geometric isomers as well as electron configurations. Additionally, IR and UV-vis spectra have been generated allowing comparisons to experimentally obtained spectra for attempted modeling validation against synthesized and isolated complexes.
Comments
Stuve, Taelyn M; Darrington, Braunwyn; Popovich, Nick D; Swanstrom, Evan Z