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

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<mark>Journal publication date</mark>11/09/2008
<mark>Journal</mark>Journal of Physical Chemistry A
Issue number36
Volume112
Number of pages7
Pages (from-to)8208-8214
Publication StatusPublished
<mark>Original language</mark>English

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.