Elucidation of solution state structures of CoCl2 in assorted Lewis basic solvents
Presenter(s)
Regan Stefanoni, Abigail Savatski, and Connor Lehner
Abstract
CoCl2 is readily solubilized in a variety of Lewis basic (a.k.a. "donor") solvents. While the aqueous structure is commonly known, [Co(H2O)6]Cl2, identification of exact coordination sphere geometry has not been elucidated for any other solvents. Spectroscopic (IR, UV-vis) data has been combined with an extensive computational analysis, conducted at the r2SCAN-3c level of theory, to deduce most probable solution state structures in acetone, acetonitrile, dimethylsulfoxide, dimethoxyethane, methanol, and tetrahydrofuran for both cationic and anionic species. Due to photophysical properties of a commonly occurring CoCl4]2– anion, we have utilized anion exchange to attempt to isolate cationic complexes of the presumed form [Co(S)n]2+ (S = donor solvent) as tetraphenylborate salts. Crystallographic approaches have also been utilized to attempt determination of solid-state structures, when feasible.
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 9:00 AM
End Date
4-23-2026 10:00 AM
Presentation Type
Poster Session
Format of Presentation or Performance
In-Person
Session
1a=9am-10am
Poster Number
49
Elucidation of solution state structures of CoCl2 in assorted Lewis basic solvents
Kryzsko Great River Ballroom, Winona, Minnesota; United States
CoCl2 is readily solubilized in a variety of Lewis basic (a.k.a. "donor") solvents. While the aqueous structure is commonly known, [Co(H2O)6]Cl2, identification of exact coordination sphere geometry has not been elucidated for any other solvents. Spectroscopic (IR, UV-vis) data has been combined with an extensive computational analysis, conducted at the r2SCAN-3c level of theory, to deduce most probable solution state structures in acetone, acetonitrile, dimethylsulfoxide, dimethoxyethane, methanol, and tetrahydrofuran for both cationic and anionic species. Due to photophysical properties of a commonly occurring CoCl4]2– anion, we have utilized anion exchange to attempt to isolate cationic complexes of the presumed form [Co(S)n]2+ (S = donor solvent) as tetraphenylborate salts. Crystallographic approaches have also been utilized to attempt determination of solid-state structures, when feasible.
Comments
Stefanoni, Regan E; Savatski, Abigail R; Lehner, Connor J