Start Date
2022
Description
We modelled benzoquinone (BQ), dichlorobenzoquinone (DCBQ), and dimethylbenzoquinone (DMBQ) using the ORCA quantum chemistry computation suite. We obtained singlepoint energies, electron and spin densities, and the hyperfine coupling values for each molecule suspended in dimethyl sulfoxide (DMSO) and isopropyl alcohol (IPA). In most cases, we find close agreement with published literature values.
Recommended Citation
Ruiter, David; Callan, Madeleine; Gruszecki, Elijah; Nambisan, Maya; and Lakshmi, Dr. K. V., "Modelling Quinones using Density Functional Theory" (2022). Summer Research. 29.
https://digitalcommons.calvin.edu/summer_research/2022/Posters/29
Included in
Modelling Quinones using Density Functional Theory
We modelled benzoquinone (BQ), dichlorobenzoquinone (DCBQ), and dimethylbenzoquinone (DMBQ) using the ORCA quantum chemistry computation suite. We obtained singlepoint energies, electron and spin densities, and the hyperfine coupling values for each molecule suspended in dimethyl sulfoxide (DMSO) and isopropyl alcohol (IPA). In most cases, we find close agreement with published literature values.