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, H18OH). 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···N (2.331(3) Å) and a C-H···O (2.508(4) Å) interaction. The ab initio intermolecular binding energy, obtained at the counterpoise corrected MP2/aug-cc-pVTZ level of calculation, is De = 24.4 kJ mol-1
Calabrese, C., Vigorito, A., Maris, A., Mariotti, S., Fathi, P., Geppert, W.D., et al. (2015). Millimeter Wave Spectrum of the Weakly Bound Complex CH2=CHCN·H2O: Structure, Dynamics, and Implications for Astronomical Search. JOURNAL OF PHYSICAL CHEMISTRY. A, MOLECULES, SPECTROSCOPY, KINETICS, ENVIRONMENT, & GENERAL THEORY, 119(48), 11674-11682 [10.1021/acs.jpca.5b08426].
Millimeter Wave Spectrum of the Weakly Bound Complex CH2=CHCN·H2O: Structure, Dynamics, and Implications for Astronomical Search
CALABRESE, CAMILLA;VIGORITO, ANNALISA;MARIS, ASSIMO;MELANDRI, SONIA
2015
Abstract
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, H18OH). 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···N (2.331(3) Å) and a C-H···O (2.508(4) Å) interaction. The ab initio intermolecular binding energy, obtained at the counterpoise corrected MP2/aug-cc-pVTZ level of calculation, is De = 24.4 kJ mol-1I documenti in IRIS sono protetti da copyright e tutti i diritti sono riservati, salvo diversa indicazione.
