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

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High-resolution microwave spectroscopic and ab initio studies of propanoic acid and its hydrates. / Ouyang, Bin; Howard, Brian J.
In: Journal of Physical Chemistry A, Vol. 112, No. 36, 11.09.2008, p. 8208-8214.

Research output: Contribution to Journal/Magazine › Journal article › peer-review

Harvard

Ouyang, B & Howard, BJ 2008, 'High-resolution microwave spectroscopic and ab initio studies of propanoic acid and its hydrates', Journal of Physical Chemistry A, vol. 112, no. 36, pp. 8208-8214. https://doi.org/10.1021/jp802422b

APA

Ouyang, B., & Howard, B. J. (2008). High-resolution microwave spectroscopic and ab initio studies of propanoic acid and its hydrates. Journal of Physical Chemistry A, 112(36), 8208-8214. https://doi.org/10.1021/jp802422b

Vancouver

Ouyang B, Howard BJ. High-resolution microwave spectroscopic and ab initio studies of propanoic acid and its hydrates. Journal of Physical Chemistry A. 2008 Sept 11;112(36):8208-8214. doi: 10.1021/jp802422b

Author

Ouyang, Bin ; Howard, Brian J. / High-resolution microwave spectroscopic and ab initio studies of propanoic acid and its hydrates. In: Journal of Physical Chemistry A. 2008 ; Vol. 112, No. 36. pp. 8208-8214.

Bibtex

@article{6b44c0dceea24a438b7570cb27923d10,
title = "High-resolution microwave spectroscopic and ab initio studies of propanoic acid and its hydrates",
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.",
author = "Bin Ouyang and Howard, {Brian J.}",
year = "2008",
month = sep,
day = "11",
doi = "10.1021/jp802422b",
language = "English",
volume = "112",
pages = "8208--8214",
journal = "Journal of Physical Chemistry A",
issn = "1089-5639",
publisher = "AMER CHEMICAL SOC",
number = "36",

}

RIS

TY - JOUR

T1 - High-resolution microwave spectroscopic and ab initio studies of propanoic acid and its hydrates

AU - Ouyang, Bin

AU - Howard, Brian J.

PY - 2008/9/11

Y1 - 2008/9/11

N2 - 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.

AB - 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.

U2 - 10.1021/jp802422b

DO - 10.1021/jp802422b

M3 - Journal article

AN - SCOPUS:52349094310

VL - 112

SP - 8208

EP - 8214

JO - Journal of Physical Chemistry A

JF - Journal of Physical Chemistry A

SN - 1089-5639

IS - 36

ER -