Millimeter Wave Spectrum of the Weakly Bound Complex CH2═CHCN·H2O: Structure, Dynamics, and Implications for Astronomical Search

Camilla Calabrese; Annalisa Vigorito; Assimo Maris; Sergio Mariotti; Pantea Fathi; Wolf D Geppert; Sonia Melandri

doi:10.1021/acs.jpca.5b08426

Millimeter Wave Spectrum of the Weakly Bound Complex CH2═CHCN·H2O: Structure, Dynamics, and Implications for Astronomical Search

J Phys Chem A. 2015 Dec 3;119(48):11674-82. doi: 10.1021/acs.jpca.5b08426. Epub 2015 Nov 20.

Authors

Camilla Calabrese¹, Annalisa Vigorito¹, Assimo Maris¹, Sergio Mariotti², Pantea Fathi³, Wolf D Geppert³, Sonia Melandri¹

Affiliations

¹ Dipartimento di Chimica "Giacomo Ciamician" dell'Università degli Studi di Bologna , via Selmi 2, I-40126 Bologna, Italy.
² INAF - Osservatorio di Radioastronomia (formerly Institute of Radioastronomy) , via P. Gobetti, 101, I-40129 Bologna, Italy.
³ Department of Physics, Stockholm University , Albanova University Center, SE-106 91 Stockholm, Sweden.

PMID: 26524193
DOI: 10.1021/acs.jpca.5b08426

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).