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Issue 2, 2017, Issue in Progress
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Matrix-isolation and theoretical study of the HXeCCXeH⋯HCCH and HXeCC⋯HCCH complexes

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Abstract

We report on the identification of the complexes of two noble-gas hydrides, HXeCCXeH and HXeCC, with acetylene. These complexes were prepared by photolysis (250 nm) and annealing (55–65 K) of HCCH/Xe matrices. The experimentally observed monomer-to-complex shifts of the H–Xe stretching modes of the HXeCCXeH⋯HCCH (about +17 cm−1) and HXeCC⋯HCCH complexes (from +20 to +46 cm−1) indicate the stabilization of the H–Xe bond relatively to the monomers. The CCSD/cc-pVTZ calculations predict two structures for each complex. The HXeCCXeH⋯HCCH complex has quasi T-shaped and linear structures, with the H–Xe stretching modes blue-shifted and red-shifted by about +27 and −9 cm−1, respectively. The HXeCC⋯HCCH complex has bent and T-shaped structures, with the H–Xe stretching modes blue-shifted by about +46 and +42 cm−1, respectively. Based on the calculations, the experimental bands of the HXeCCXeH⋯HCCH and HXeCC⋯HCCH complexes are assigned to the quasi T-shaped and bent structures, respectively. Complexes of an open-shell noble-gas hydride and of a molecule with two noble-gas atoms are reported for the first time.

Graphical abstract: Matrix-isolation and theoretical study of the HXeCCXeH⋯HCCH and HXeCC⋯HCCH complexes

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Publication details

The article was received on 14 Oct 2016, accepted on 23 Nov 2016 and first published on 03 Jan 2017


Article type: Paper
DOI: 10.1039/C6RA25266D
RSC Adv., 2017,7, 813-820
  • Open access: Creative Commons BY-NC license
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    Matrix-isolation and theoretical study of the HXeCCXeH⋯HCCH and HXeCC⋯HCCH complexes

    L. Duarte and L. Khriachtchev, RSC Adv., 2017, 7, 813
    DOI: 10.1039/C6RA25266D

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