jp206398w_si_003.txt (19.47 kB)

Infrared Spectra of the C2H2-(OCS)2 van der Waals Complex: Observation of a Structure with C2 Symmetry

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posted on 29.09.2011, 00:00 by Mojtaba Rezaei, A. R. W. McKellar, N. Moazzen-Ahmadi
Infrared spectra of the C2H2-(OCS)2 trimer are studied by means of direct infrared absorption spectroscopy. The van der Waals complexes are generated in a supersonic slit-jet apparatus and probed using a rapid-scan tunable diode laser in the region of the ν1 fundamental vibration of the OCS monomer. Two infrared bands are analyzed for the lowest energy isomer of the trimer, which has C2 symmetry and is experimentally observed here for the first time. A relatively strong band centered at 2068.93 cm–1 is assigned as the out-of-phase vibrations of the pair of equivalent OCS monomers. This band is blue-shifted relative to the free OCS monomer but with a reduced shift as compared with the analogous vibration of the nonpolar OCS dimer. A weaker red-shifted band observed at 2049.64 cm–1 establishes the nonplanarity of the OCS dimer subunit within the trimer. Spectra for three isotopologues in addition to the normal form are used to help define an experimental structure, which agrees well with past and present semiempirical calculations.