Recorded Presentations
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University
Shawnee State University
Major
Chemistry and History
Presentation Types
Oral Presentation
Keywords:
computational chemistry, Gaussian, cyclic voltammetry, diradicals
Abstract
Electron transfer reactions are extremely prevalent in nearly all branches of modern chemistry. From quantum computing to organic syntheses, the rate at which electrons transfer between compounds can be supremely important. This experiment studied electron transfer kinetics through computational chemistry and cyclic voltammetry. Building on the research of prior semesters, computational chemical techniques were utilized to optimize linear diradical alkanes of various lengths in counterpoise with other alkanes. All molecular models were constructed in GaussView 5.0, and the jobs were completed using Gaussian 09W. The models were optimized at two basis sets—3-21G and 6-31G—and under Hartree-Fock and DFT B3LYP procedures to analyze the respective effects. Cyclic voltammetry was utilized to electrochemically analyze dark chocolate samples for the potential presence of cadmium. Prepared cadmium solutions of known concentrations were used to construct a calibration curve in order to determine relative concentration of the chocolate analytes.
Human Subjects
no
IRB Approval
no
Faculty Mentor Name
Dr. Andrew Napper
Faculty Mentor Title
Professor of Chemistry
Faculty Mentor Academic Department
Natural Sciences
Recommended Citation
Bakenhaster, Slater, "Studying Electron Transfer Kinetics via Computational Methods and Cyclic Voltammetry" (2023). Celebration of Scholarship. 2.
https://digitalcommons.shawnee.edu/cos/2023/Day3/2
Studying Electron Transfer Kinetics via Computational Methods and Cyclic Voltammetry
Electron transfer reactions are extremely prevalent in nearly all branches of modern chemistry. From quantum computing to organic syntheses, the rate at which electrons transfer between compounds can be supremely important. This experiment studied electron transfer kinetics through computational chemistry and cyclic voltammetry. Building on the research of prior semesters, computational chemical techniques were utilized to optimize linear diradical alkanes of various lengths in counterpoise with other alkanes. All molecular models were constructed in GaussView 5.0, and the jobs were completed using Gaussian 09W. The models were optimized at two basis sets—3-21G and 6-31G—and under Hartree-Fock and DFT B3LYP procedures to analyze the respective effects. Cyclic voltammetry was utilized to electrochemically analyze dark chocolate samples for the potential presence of cadmium. Prepared cadmium solutions of known concentrations were used to construct a calibration curve in order to determine relative concentration of the chocolate analytes.