## Files in this item

FilesDescriptionFormat

application/pdf

2587.pdf (17kB)
(no description provided)PDF

## Description

 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
﻿