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Title:Structural analysis of 2-fluorophenol and 3-fluorophenol using FTMW spectroscopy
Author(s):Bell, Aimee
Contributor(s):van Wijngaarden, Jennifer; Singer, James; Mahassneh, Omar
Subject(s):Structure determination
Abstract:The ground states of 2-fluorophenol (2-FPh) and 3-fluorophenol (3-FPh) were studied using Fourier transform microwave (FTMW) techniques to record their rotational spectra in the range of 6 to 26 GHz. Two planar conformers of similar energy were observed for 3-FPh (cis, trans) while only the lowest energy conformer (cis) of 2-FPh was observed due to the stabilizing effect of an intramolecular interaction between fluorine and OH. Rotational constants derived from spectra of the $^{13}$C analogs, observed in natural abundance, were used to calculate the substitution (r$_{s}$) and effective ground state (r$_{0}$) parameters for cis-2-FPh and trans-3-FPh in order to study the effect of fluorination at sites along the benzene backbone. Geometry optimization at the MP2/6-311++G(2d,2p) level was used obtain the equilibrium (r$_{e}$) structures for comparison. Furthermore, natural bond order (NBO) calculations provided supporting information of a OH•••F interaction in cis-2-FPh.
Issue Date:2016-06-20
Publisher:International Symposium on Molecular Spectroscopy
Genre:Conference Paper/Presentation
Rights Information:Copyright 2016 by the authors
Date Available in IDEALS:2017-01-26

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