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High-resolution microwave studies of ring-structured complexes between trifluoroacetic acid and water

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High-resolution microwave studies of ring-structured complexes between trifluoroacetic acid and water. / Ouyang, Bin; Starkey, Tony G.; Howard, Brian J.
In: Journal of Physical Chemistry A, Vol. 111, No. 28, 19.07.2007, p. 6165-6175.

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

Harvard

Ouyang, B, Starkey, TG & Howard, BJ 2007, 'High-resolution microwave studies of ring-structured complexes between trifluoroacetic acid and water', Journal of Physical Chemistry A, vol. 111, no. 28, pp. 6165-6175. https://doi.org/10.1021/jp071130y

APA

Ouyang, B., Starkey, T. G., & Howard, B. J. (2007). High-resolution microwave studies of ring-structured complexes between trifluoroacetic acid and water. Journal of Physical Chemistry A, 111(28), 6165-6175. https://doi.org/10.1021/jp071130y

Vancouver

Ouyang B, Starkey TG, Howard BJ. High-resolution microwave studies of ring-structured complexes between trifluoroacetic acid and water. Journal of Physical Chemistry A. 2007 Jul 19;111(28):6165-6175. doi: 10.1021/jp071130y

Author

Ouyang, Bin ; Starkey, Tony G. ; Howard, Brian J. / High-resolution microwave studies of ring-structured complexes between trifluoroacetic acid and water. In: Journal of Physical Chemistry A. 2007 ; Vol. 111, No. 28. pp. 6165-6175.

Bibtex

@article{23d6df64d4e14a2788b820b10b01dc7e,
title = "High-resolution microwave studies of ring-structured complexes between trifluoroacetic acid and water",
abstract = "The rotational spectra of the complexes between one trifluoroacetic acid molecule and up to three water molecules have been recorded using a pulsed nozzle Fourier transform microwave spectrometer. The unambiguous assignments of them are made on the basis of the agreement between the experimentally determined rotational constants and the theoretical predictions from ab initio calculations using MP2/6-311++G(2df,2pd). All the complexes exhibit hydrogen-bonded ring structures. The fine splittings observed in some of the a-type transitions of the trifluoroacetic acid−H2O dimer were analyzed in terms of the likely tunneling motions of the hydrogens in the H2O molecule. Further calculations of the equilibrium constants for these three hydrated complexes of trifluoroacetic acid were also made to evaluate their fractions against the trifluoroacetic acid monomer in the atmosphere.",
author = "Bin Ouyang and Starkey, {Tony G.} and Howard, {Brian J.}",
year = "2007",
month = jul,
day = "19",
doi = "10.1021/jp071130y",
language = "English",
volume = "111",
pages = "6165--6175",
journal = "Journal of Physical Chemistry A",
issn = "1089-5639",
publisher = "AMER CHEMICAL SOC",
number = "28",

}

RIS

TY - JOUR

T1 - High-resolution microwave studies of ring-structured complexes between trifluoroacetic acid and water

AU - Ouyang, Bin

AU - Starkey, Tony G.

AU - Howard, Brian J.

PY - 2007/7/19

Y1 - 2007/7/19

N2 - The rotational spectra of the complexes between one trifluoroacetic acid molecule and up to three water molecules have been recorded using a pulsed nozzle Fourier transform microwave spectrometer. The unambiguous assignments of them are made on the basis of the agreement between the experimentally determined rotational constants and the theoretical predictions from ab initio calculations using MP2/6-311++G(2df,2pd). All the complexes exhibit hydrogen-bonded ring structures. The fine splittings observed in some of the a-type transitions of the trifluoroacetic acid−H2O dimer were analyzed in terms of the likely tunneling motions of the hydrogens in the H2O molecule. Further calculations of the equilibrium constants for these three hydrated complexes of trifluoroacetic acid were also made to evaluate their fractions against the trifluoroacetic acid monomer in the atmosphere.

AB - The rotational spectra of the complexes between one trifluoroacetic acid molecule and up to three water molecules have been recorded using a pulsed nozzle Fourier transform microwave spectrometer. The unambiguous assignments of them are made on the basis of the agreement between the experimentally determined rotational constants and the theoretical predictions from ab initio calculations using MP2/6-311++G(2df,2pd). All the complexes exhibit hydrogen-bonded ring structures. The fine splittings observed in some of the a-type transitions of the trifluoroacetic acid−H2O dimer were analyzed in terms of the likely tunneling motions of the hydrogens in the H2O molecule. Further calculations of the equilibrium constants for these three hydrated complexes of trifluoroacetic acid were also made to evaluate their fractions against the trifluoroacetic acid monomer in the atmosphere.

U2 - 10.1021/jp071130y

DO - 10.1021/jp071130y

M3 - Journal article

VL - 111

SP - 6165

EP - 6175

JO - Journal of Physical Chemistry A

JF - Journal of Physical Chemistry A

SN - 1089-5639

IS - 28

ER -