Rotational Spectroscopic and Ab Initio Investigation of the Rotamer Geometries of 2-Fluoroanisole and 3-Fluoroanisole

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dc.contributor.authorBergmann, Katrina
dc.contributor.authorvan Wijingaarden, Jennifer
dc.date.accessioned2021-10-12T14:39:13Z
dc.date.available2021-10-12T14:39:13Z
dc.date.issued2020-03-02
dc.date.submitted2021-10-12T14:26:40Zen_US
dc.description.abstractThe rotational spectra of 2-fluoroanisole (2-FA) and 3-fluoroanisole (3-FA) were investigated using Fourier transform microwave (FTMW) spectroscopy in the 4-26 GHz range. Assigned transitions correspond to the lowest energy rotamer for 2-FA which has the O-CH3 group directed away (anti) from the fluorine substituent whereas for 3-FA, the spectrum is consistent with the presence of two rotamers arising from syn and anti orientations of the methoxy moiety relative to fluorine. Ab initio calculations at the MP2/cc-pVTZ level were used to estimate the equilibrium (re) geometries of the three observed rotamers. Their assignments were confirmed through the observation of the rotational transitions of eight minor isotopologues (13C and 18O) in natural abundance for each species. The mass dependence (rm(1)) structures derived using the experimentally determined rotational constants compare favourably with the ab initio estimates. The resulting sets of geometric parameters suggest that the aromatic ring backbone is distorted by the introduction of the angular methoxy substituent, with a tendency to induce bond length alternation around the ring, and by the electron withdrawing effects of fluorine.en_US
dc.description.sponsorshipNSERC RGPIN/0653-2016en_US
dc.identifier.citationBergmann, K.; van Wijngaarden, J. Rotational Spectroscopic and Ab Initio Investigation of the Rotamer Geometries of 2-Fluoroanisole and 3-Fluoroanisole. J. Phys. Chem. A 2020, 124, 11, 2270–2278en_US
dc.identifier.doi10.1021/acs.jpca.0c00744
dc.identifier.urihttp://hdl.handle.net/1993/36033
dc.language.isoengen_US
dc.publisherThe Journal of Physical Chemistry Aen_US
dc.rightsopen accessen_US
dc.subjectmicrowave spectroscopyen_US
dc.subjecthyperfine structureen_US
dc.subjectstructural determinationen_US
dc.subjectab initio calculationsen_US
dc.subjectfluoroanisoleen_US
dc.titleRotational Spectroscopic and Ab Initio Investigation of the Rotamer Geometries of 2-Fluoroanisole and 3-Fluoroanisoleen_US
dc.typePreprinten_US
local.author.affiliationFaculty of Scienceen_US
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