The Microwave Spectroscopy of Small Molecules with Methyl Rotors
Date of Award
2011
Document Type
Thesis
Degree Name
Bachelors
Department
Natural Sciences
First Advisor
Shipman, Steven
Keywords
Microwave Spectroscopy, Methyl Rotors, Chirped-Pulse, Physical Chemistry
Area of Concentration
Chemistry
Abstract
The microwave spectra of three molecules with methyl rotors, 2-methylfuran, o-fluorotoluene, and anisole, were collected between 8.7-18.3 GHz using a waveguide chirped-pulse Fourier-transform microwave spectrometer at 273 K, 298 K, and 323 K. The splittings due to the methyl torsion were used to calculate the barrier height to internal rotation of the methyl rotor in 2-methylfuran (411 cm-1) and o-fluorotoluene (238 cm-1), and these values were compared to the values predicted by ab initio (B3LYP/6-311+G(d,p) model chemistry) calculations (369 cm-1 and 205 cm-1, respectively). One torsionally excited state was fit in 2-methylfuran, and two were fit in o-fluorotoluene. No splittings were observed in the spectrum of anisole, which indicates that the barrier height is at least 1100 cm-1. The development of a Python brute force automated spectral fitting program and an Arduino-based pressure controller are also discussed.
Recommended Citation
Finneran, Ian, "The Microwave Spectroscopy of Small Molecules with Methyl Rotors" (2011). Theses & ETDs. 4508.
https://digitalcommons.ncf.edu/theses_etds/4508
Rights
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