Experimental and Theoretical Analysis of Large Amplitude Motion in a Series of Aromatic Heterocycles
Date of Award
6-2022
Document Type
Restricted (Opt-Out)
Degree Name
Bachelor of Science
Department
Chemistry
First Advisor
Timothy Barnum
Keywords
Large Amplitude Motion, Non covalent interactions, Microwave Spectroscopy, CPFTMW, DFT
Abstract
A series of aromatic heterocyclic ethers were studied computationally, using DFT and experimentally, using chirped pulse Fourier transform microwave spectroscopy (CP-FTMW). 2-Methoxyfuran, 2-Methoxythiophene, 2-, 3-, and 4-Methoxypyridine were all studied computationally. Potential surface scans of the methoxy and methyl dihedral angles were used to characterize the internal barriers to rotation. Non covalent interaction plots were then constructed using the DFT generated wavefunctions to identify the important intramolecular interactions. CP-FTMW spectra were fit for both 2-Methoxyfuran and 2-Methoxythiophene, including several quartic centrifugal distrotion constants. Absence of observable splitting in the spectrum supports the hgh barriers to internal rotation calculated for the species. Additionally, the fitted rotational constants were compared to the DFT calculated values, which was used to verify the accuracy of the computational methods.
Recommended Citation
Baker, Lukas, "Experimental and Theoretical Analysis of Large Amplitude Motion in a Series of Aromatic Heterocycles" (2022). Honors Theses. 2629.
https://digitalworks.union.edu/theses/2629
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