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Effect of noncovalent interactions on vibronic transitions: An experimental and theoretical study of the C2H···CO2 complex

We report on the experimental and theoretical infrared spectrum of the C2H···CO2 complex. This complex was prepared by UV photochemistry of propiolic acid (HC3OOH) in argon and krypton matrices. The experimental bands of C2H in the C2H···CO2 complex are blue‐shifted from those of C2H monomer. The calculations of the C2H···CO2 structures were performed at the RMP2/aug‐cc‐pVTZ level. The relative stability of the complex structures was evaluated using the RCCSD(T)/aug‐cc‐pVQZ level. In order to simulate the spectrum of the C2H···CO2 complex, we developed the theoretical approach used earlier for C2H monomer. Based on the calculations, the main experimental bands of the C2H···CO2 complex are assigned to the most stable parallel structure. Practically all strong bands predicted by theory (with intensities >30 km mol1) are observed in the experiment. To our knowledge, it is the first study of the effect of noncovalent interaction on vibronic transitions and the first report on an intermolecular complex of C2H radical.

Authors:   Sergey V. Ryazantsev, Riccardo Tarroni, Vladimir I. Feldman, Leonid Khriachtchev
Journal:   ChemPhysChem
Year:   2017
Pages:   n/a
DOI:   10.1002/cphc.201601441
Publication date:   23-Jan-2017
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