High-resolution microwave spectroscopic and ab initio studies of propanoic acid and its hydrates

Ouyang, Bin and Howard, Brian J. (2008) High-resolution microwave spectroscopic and ab initio studies of propanoic acid and its hydrates. Journal of Physical Chemistry A, 112 (36). pp. 8208-8214. ISSN 1089-5639

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Abstract

High-resolution microwave spectra of the propanoic acid monomer (PPA) and two of its hydrates, the PPA-(H2O) and the PPA-(H2O) 2, were recorded using a pulsed nozzle Fourier transform microwave spectrometer. The rotational and centrifugal distortion constants of these species were determined. Agreements between the experimental and ab initio results of these constants, and of the planar moment of inertia, the dipole moments, and the orientation of the PPA relative to the H2O confirm the geometry of the hydrates, i.e. H2O binds to the carboxylic group of PPA and forms hydrogen-bonded ring complexes. The equilibrium constant and the change of entropy and enthalpy for the formation of PPA-(H2O) were also derived, based on the calculation of partition functions, to evaluate the abundance of this monohydrate in the troposphere.

Item Type: Journal Article
Journal or Publication Title: Journal of Physical Chemistry A
Uncontrolled Keywords: /dk/atira/pure/subjectarea/asjc/1600/1606
Subjects:
Departments: Faculty of Science and Technology > Lancaster Environment Centre
ID Code: 135597
Deposited By: ep_importer_pure
Deposited On: 22 Jul 2019 09:10
Refereed?: Yes
Published?: Published
Last Modified: 01 Jan 2020 12:08
URI: https://eprints.lancs.ac.uk/id/eprint/135597

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