The molecular structure of monofluorobenzaldehydes

Sun, Wenhao

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https://hdl.handle.net/2142/96968 Copy

Description

Title

The molecular structure of monofluorobenzaldehydes

Author(s)

Sun, Wenhao

Contributor(s)

• van Wijngaarden, Jennifer
• Lozada, Issiah Byen

Issue Date

2017-06-20

Keyword(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.

Publisher

International Symposium on Molecular Spectroscopy

Type of Resource

text

Language

eng

Permalink

http://hdl.handle.net/2142/96968

DOI

https://doi.org/10.15278/isms.2017.TC04

Copyright and License Information

Copyright 2017 Wenhao Sun

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