An investigation of hydrogen bonding between HCl and vinylacetylene: A molecule with two different ?-acceptor sites

Article abstract of DOI:10.1063/1.458994

The ground state rotational spectrum of a hydrogen-bonded dimer formed by vinylacetylene and hydrogen chloride has been detected by the pulsed-nozzle, Fourier-transform microwave technique.Vinylacetylene has been chosen as a prototype acceptor molecule containing two different ?-acceptor sites.Rotational constants A₀, B₀, C₀, centrifugal distortion constants Δ_J, Δ_JK, δ_J, δ_JK, and three components χ_aa, χ_bb - χ_cc, and χ_ab of the Cl nuclear quadrupole coupling tensor have been determined for each of the three isotopomers CH2CHCCH...H<35>Cl, CH2CHCCH...H<37>Cl, and CH2CHCCH...D35Cl.These spectroscopic constants have been interpreted in terms of a dimer in which the HCl subunit forms a hydrogen to the C<*>C triple bond in a T-shape configuration, but is displaced from the center of the triple bond by d = 0.04 Angstroem towards the inner C atom, and makes an angle φ = 34 deg with the vinylacetylene plane.The experimental angular geometry is in excellent agreement with that predicted by the Buckingham-Fowler electrostatic model which gives φ = 27 deg.

Full text of DOI:10.1063/1.458994

An investigation of hydrogen bonding between HCl and vinylacetylene: A
molecule with two different πacceptor sites
Z. Kisiel, P. W. Fowler, A. C. Legon, D. Devanne, and P. Dixneuf
Citation: J. Chem. Phys. 93, 6249 (1990); doi: 10.1063/1.458994
View online: http://dx.doi.org/10.1063/1.458994
View Table of Contents: http://jcp.aip.org/resource/1/JCPSA6/v93/i9
Published by the American Institute of Physics.
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Downloaded 17 May 2012 to 132.236.27.111. Redistribution subject to AIP license or copyright; see http://jcp.aip.org/about/rights_and_permissions

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