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Title:THE MOLECULAR STRUCTURE OF MONOFLUOROBENZALDEHYDES
Author(s):Sun, Wenhao
Contributor(s):van Wijngaarden, Jennifer; Lozada, Issiah Byen
Subject(s):Structure determination
Abstract:The pure rotational spectra of 2- and 3-fluorobenzaldehyde have been investigated using a chirped pulse Fourier transform microwave (FTMW) spectrometer in the range of 8-18 GHz and a Balle-Flygare FTMW spectrometer in the range of 4-26 GHz. As in a previous study of monofluorobenzaldehydes,footnote{Jos'{e} L. Alonso and Rosa M. Villama~{n}'{a}n, J. Chem. Soc., Faraday Trans. 2, 1989, 85(2), 137-149} only transitions due to a single planar conformer were observed for 2-fluorobenzaldehyde (O-trans) whereas two planar conformers (O-trans and O-cis) of 3-fluorobenzaldehydes were confirmed. Transitions due to the seven unique $^{13}$C isotopologues of each of the three molecules have been observed for the first time. Their rotational constants were used to derive the effective ground state (r$_{0}$) and substitution (r$_{s}$) structures. The results compare favourably with the equilibrium (r$_{e}$) geometries which were determined following geometry optimization at the MP2/aug-cc-pVTZ level of theory.
Issue Date:6/20/2017
Publisher:International Symposium on Molecular Spectroscopy
Citation Info:APS
Genre:CONFERENCE PAPER/PRESENTATION
Type:Text
Language:English
URI:http://hdl.handle.net/2142/96968
DOI:10.15278/isms.2017.TC04
Date Available in IDEALS:2017-07-27


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