title: Millimeter Wave Spectrum of the Weakly Bound Complex CH2═CHCN·H2O: Structure, Dynamics, and Implications for Astronomical Search.
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, H(18)OH). 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).
authors.affiliation: Dipartimento di Chimica "Giacomo Ciamician" dell'Università degli Studi di Bologna , via Selmi 2, I-40126 Bologna, Italy.
authors.forename: Camilla
authors.initials: C
authors.lastname: Calabrese
authors.affiliation: Dipartimento di Chimica "Giacomo Ciamician" dell'Università degli Studi di Bologna , via Selmi 2, I-40126 Bologna, Italy.
authors.forename: Annalisa
authors.initials: A
authors.lastname: Vigorito
authors.affiliation: Dipartimento di Chimica "Giacomo Ciamician" dell'Università degli Studi di Bologna , via Selmi 2, I-40126 Bologna, Italy.
authors.forename: Assimo
authors.initials: A
authors.lastname: Maris
authors.affiliation: INAF - Osservatorio di Radioastronomia (formerly Institute of Radioastronomy) , via P. Gobetti, 101, I-40129 Bologna, Italy.
authors.forename: Sergio
authors.initials: S
authors.lastname: Mariotti
authors.affiliation: Department of Physics, Stockholm University , Albanova University Center, SE-106 91 Stockholm, Sweden.
authors.forename: Pantea
authors.initials: P
authors.lastname: Fathi
authors.affiliation: Department of Physics, Stockholm University , Albanova University Center, SE-106 91 Stockholm, Sweden.
authors.forename: Wolf D
authors.initials: WD
authors.lastname: Geppert
authors.affiliation: Dipartimento di Chimica "Giacomo Ciamician" dell'Università degli Studi di Bologna , via Selmi 2, I-40126 Bologna, Italy.
authors.forename: Sonia
authors.initials: S
authors.lastname: Melandri