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Millimeter Wave Spectrum of the Weakly Bound Complex CH2=CHCN center dot H2O: Structure, Dynamics, and Implications for Astronomical Search
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Number of Authors: 7
2015 (English)In: Journal of Physical Chemistry A, ISSN 1089-5639, E-ISSN 1520-5215, Vol. 119, no 48, 11674-11682 p.Article in journal (Refereed) Published
Abstract [en]

The weakly bound 1:1 complex between acrylonitrile (CH2=-CHCN) and water has been characterized spectroscopically in the millimeter wave range (59.6-74.4 GHz) using a Free Jet Absorption Millimeter Wave spectrometer. Precise values of the rotational and quartic centrifugal distortion constants have been obtained from the measured frequencies of the normal and isotopically substituted water moiety (DOH, DOD, (HOH)-O-18). Structural parameters have been estimated from the rotational constants and their differences among isotopologues: the complex has a planar structure with the two subunits held together by a O-H center dot center dot center dot N (2.331(3) angstrom) and a C- H center dot center dot center dot O (2.508(4) angstrom) interaction. The ab initio intermolecular binding energy, obtained at the counterpoise corrected MP2/aug-cc-pVTZ level of calculation, is D-e = 24.4 kJ mol(-1)

Place, publisher, year, edition, pages
2015. Vol. 119, no 48, 11674-11682 p.
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Chemical Sciences Physical Sciences
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URN: urn:nbn:se:su:diva-125656DOI: 10.1021/acs.jpca.5b08426ISI: 000366006900005PubMedID: 26524193OAI: oai:DiVA.org:su-125656DiVA: diva2:895105
Available from: 2016-01-18 Created: 2016-01-15 Last updated: 2016-01-18Bibliographically approved

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Fathi, PanteaGeppert, Wolf D.
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