Vibrational anharmonic effects in β-propiolactones
Department
Chemistry
Advisor
King, Rollin
Location
Bethel University
Document Type
Poster
Start Date
2-26-2025 4:00 PM
End Date
2-26-2025 5:00 PM
Abstract
Recent research in our group has focused on the development of Vibrational Raman Optical Activity, with application to derivatives of β-propiolactone (oxetan-2-one). β-propiolactones are reactive, electrophilic, and biologically active. Beta-lactones possess a characteristic four-membered ring with susceptibility to nucleophilic attack at the second and fourth carbons. Stereoselective synthesis can be achieved by the use of natural, stereospecific enzymes. VROA holds the promise of being able to decipher the stereochemistry of related compounds. To aid in the interpretation of VROA spectra, accurate computation of vibrational frequencies in necessary. To this end, we report a density functional theory (DFT) and coupled-cluster (CC) study of the anharmonic effects in molecular vibrations of small β-Lactone derived compounds. The anharmonic effects have been determined for a variety of electron collection methods and one-electron basis sets using the new versatile tool PYVPT2, which automates and carries out second-order vibrational perturbation theory to obtain anharmonic vibrational frequencies.
Recommended Citation
Anderson, Jacob, "Vibrational anharmonic effects in β-propiolactones" (2025). Day of Scholarship. 27.
https://spark.bethel.edu/dayofscholarship/spring2025/feb26/27
Vibrational anharmonic effects in β-propiolactones
Bethel University
Recent research in our group has focused on the development of Vibrational Raman Optical Activity, with application to derivatives of β-propiolactone (oxetan-2-one). β-propiolactones are reactive, electrophilic, and biologically active. Beta-lactones possess a characteristic four-membered ring with susceptibility to nucleophilic attack at the second and fourth carbons. Stereoselective synthesis can be achieved by the use of natural, stereospecific enzymes. VROA holds the promise of being able to decipher the stereochemistry of related compounds. To aid in the interpretation of VROA spectra, accurate computation of vibrational frequencies in necessary. To this end, we report a density functional theory (DFT) and coupled-cluster (CC) study of the anharmonic effects in molecular vibrations of small β-Lactone derived compounds. The anharmonic effects have been determined for a variety of electron collection methods and one-electron basis sets using the new versatile tool PYVPT2, which automates and carries out second-order vibrational perturbation theory to obtain anharmonic vibrational frequencies.
