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Issue 45, 2015
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Matrix-isolation and computational study of the HKrCCH⋯HCCH complex

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Abstract

The HKrCCH⋯HCCH complex is identified in a Kr matrix with the H–Kr stretching bands at 1316.5 and 1305 cm−1. The monomer-to-complex shift of the H–Kr stretching mode is about +60 cm−1, which is significantly larger than that reported previously for the HXeCCH⋯HCCH complex in a Xe matrix (about +25 cm−1). The HKrCCH⋯HCCH complex in a Kr matrix is formed at ∼40 K via the attachment of mobile acetylene molecules to the HKrCCH monomers formed at somewhat lower annealing temperatures upon thermally-induced mobility of H atoms (∼30 K). The same mechanism was previously proposed for the formation of the HXeCCH⋯HCCH complex in a Xe matrix. The assignment of the HKrCCH⋯HCCH complex is fully supported by the quantum chemical calculations. The experimental shift of the H–Kr stretching mode is comparable with the computational predictions (+46.6, +66.0, and +83.2 cm−1 at the B3LYP, MP2, and CCSD(T) levels of theory, respectively), which are also bigger that the calculated shift in the HXeCCH⋯HCCH complex. These results confirm that the complexation effect is bigger for less stable noble-gas hydrides.

Graphical abstract: Matrix-isolation and computational study of the HKrCCH⋯HCCH complex

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Publication details

The article was received on 30 Jan 2015, accepted on 10 Apr 2015 and first published on 10 Apr 2015


Article type: Paper
DOI: 10.1039/C5RA01880C
RSC Adv., 2015,5, 35783-35791
  • Open access: Creative Commons BY license
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    Matrix-isolation and computational study of the HKrCCH⋯HCCH complex

    K. Willmann, T. Vent-Schmidt, M. Räsänen, S. Riedel and L. Khriachtchev, RSC Adv., 2015, 5, 35783
    DOI: 10.1039/C5RA01880C

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