Fourier transform microwave spectrum of the propane—water complex: A prototypical water-hydrophobe system

Title:
Fourier transform microwave spectrum of the propane—water complex: A prototypical water-hydrophobe system
Authors:
Steyert, David W.; Elrod, Matthew J.; Saykally, Richard J.; Lovas, F. J.; Suenram, Richard D.
Abstract:
The Fourier transform microwave spectrum of the propane—water complex (C3H8—H2O) has been observed and analyzed. This spectrum includes transitions assigned to propane complexed with both the ortho and para nuclear spin confirmations of water. The rotational constants indicate that the vibrationally averaged structure has all four heavy atoms coplanar, with the water center of mass lying on or near the C2 axis of propane, inside the CCC angle, 3.76(±0.02) A-ring from the propane center-of-mass, and 4.35(±0.02) A-ring from the methylene carbon. The projection of the electric dipole onto the a inertial axis of the complex (0.732 D for the ortho state and 0.819 D for the para state) indicates that one of the protons of the water subunit lies on the C2 axis of the propane monomer, which is also the axis connecting the subunit centers of mass. The small projection of the dipole along the b axis (0.14 D for the ortho state and 0.38 D for the para state) is most consistent with an equilibrium structure in which all three atoms of the water lie in the CCC plane of propane, with torsional tunneling about the hydrogen bond occurring on the same time scale as the overall rotation. The small internal rotation tunneling splittings that occur in the rotational spectrum of the propane monomer are not observed in the spectrum of the complex.
Citation:
Steyert, D.W., M.J. Elrod, R.J. Saykally, F.J. Lovas, and R.D. Suenram. 1993. "Fourier Transform Microwave Spectrum of the Propane—Water Complex: A Prototypical Water-Hydrophobe System." Journal of Chemical Physics 99: 7424.
Publisher:
American Institute of Physics
DATE ISSUED:
1993-11-15
Department:
Chemistry
Type:
article
PUBLISHED VERSION:
10.1063/1.465723
PERMANENT LINK:
http://hdl.handle.net/11282/309812

Full metadata record

DC FieldValue Language
dc.contributor.authorSteyert, David W.en_US
dc.contributor.authorElrod, Matthew J.en_US
dc.contributor.authorSaykally, Richard J.en_US
dc.contributor.authorLovas, F. J.en_US
dc.contributor.authorSuenram, Richard D.en_US
dc.date.accessioned2013-12-23T16:18:26Zen
dc.date.available2013-12-23T16:18:26Zen
dc.date.issued1993-11-15en
dc.identifier.citationSteyert, D.W., M.J. Elrod, R.J. Saykally, F.J. Lovas, and R.D. Suenram. 1993. "Fourier Transform Microwave Spectrum of the Propane—Water Complex: A Prototypical Water-Hydrophobe System." Journal of Chemical Physics 99: 7424.en_US
dc.identifier.issn0021-9606en_US
dc.identifier.urihttp://hdl.handle.net/11282/309812en
dc.description.abstractThe Fourier transform microwave spectrum of the propane—water complex (C3H8—H2O) has been observed and analyzed. This spectrum includes transitions assigned to propane complexed with both the ortho and para nuclear spin confirmations of water. The rotational constants indicate that the vibrationally averaged structure has all four heavy atoms coplanar, with the water center of mass lying on or near the C2 axis of propane, inside the CCC angle, 3.76(±0.02) A-ring from the propane center-of-mass, and 4.35(±0.02) A-ring from the methylene carbon. The projection of the electric dipole onto the a inertial axis of the complex (0.732 D for the ortho state and 0.819 D for the para state) indicates that one of the protons of the water subunit lies on the C2 axis of the propane monomer, which is also the axis connecting the subunit centers of mass. The small projection of the dipole along the b axis (0.14 D for the ortho state and 0.38 D for the para state) is most consistent with an equilibrium structure in which all three atoms of the water lie in the CCC plane of propane, with torsional tunneling about the hydrogen bond occurring on the same time scale as the overall rotation. The small internal rotation tunneling splittings that occur in the rotational spectrum of the propane monomer are not observed in the spectrum of the complex.en_US
dc.language.isoen_USen_US
dc.publisherAmerican Institute of Physicsen_US
dc.identifier.doi10.1063/1.465723en
dc.subject.departmentChemistryen_US
dc.titleFourier transform microwave spectrum of the propane—water complex: A prototypical water-hydrophobe systemen_US
dc.typearticleen_US
dc.identifier.journalJournal of Chemical Physicsen_US
dc.subject.keywordFourier transform spectroscopyen_US
dc.subject.keywordMicrowave spectraen_US
dc.subject.keywordPropaneen_US
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