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Title:Combination Of Iodine Quadrupole Coupling And Essentially Free Methyl Internal Rotation In 3-iodotoluene
Author(s):Signore, Joshua A.
Contributor(s):Novick, Stewart E.; Cooke, S. A.; Pringle, Wallace C.; Nguyen, Ha Vinh Lam
Subject(s):Mini-symposium: Large Amplitude Motions
Abstract:Quadrupole coupling of an iodine nucleus with its coupling constants in the GHz order has always been a challenge in microwave spectroscopy. Methyl internal rotations with very low torsional barriers also often complicate the spectral analysis and modeling.\footnote{H.V.L. Nguyen and I. Kleiner, \textit{Phys. Sci. Rev.} DOI: 10.1515/psr-2020-0037, in press.} Here, we present the microwave spectrum of a molecule combining the two effects, 3-iodotoluene, observed using a Balle-Flygare Fourier transform microwave spectrometer. The A torsional state including the iodine hyperfine structure has been successfully assigned and fitted utilizing Pickett's \textit{SPFIT/SPCAT}.\footnote{H.M. Pickett, \textit{J. Mol. Spectrosc.} \textbf{148}, 371 (1991).} As expected, the assignment of E torsional state lines has been proven quite challenging due to the extremely low barrier to internal rotation in presence of the iodine hyperfine patterns. Currently, a tentative E state assignment exists and is checked by a separate fit which includes the odd power parameters D$_{a}$ and D$_{b}$ (multiplying the P$_{a}$ and P$_{b}$ operators) and their higher order parameters in the Hamiltonian. We believe that this is the first microwave report that investigates a molecular species possessing a very low barrier to internal rotation with an iodine embedded in its molecular framework. \\
Issue Date:2021-06-23
Publisher:International Symposium on Molecular Spectroscopy
Genre:Conference Paper / Presentation
Date Available in IDEALS:2021-09-24

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