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

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Duarte , L & Khriachtchev , L 2017 , ' Matrix-isolation and theoretical study of the HXeCCXeH⋯HCCH and HXeCC⋯HCCH complexes ' , RSC Advances , vol. 7 , no. 2 , pp. 813-820 . https://doi.org/10.1039/c6ra25266d

Title: Matrix-isolation and theoretical study of the HXeCCXeH⋯HCCH and HXeCC⋯HCCH complexes
Author: Duarte, Luis; Khriachtchev, Leonid
Contributor: University of Helsinki, Department of Chemistry
University of Helsinki, Department of Chemistry
Date: 2017
Language: eng
Number of pages: 8
Belongs to series: RSC Advances
ISSN: 2046-2069
URI: http://hdl.handle.net/10138/178983
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 center dot center dot center dot HCCH (about +17 cm(-1)) and HXeCC center dot center dot center dot 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 center dot center dot center dot 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 center dot center dot center dot 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 center dot center dot center dot HCCH and HXeCC center dot center dot center dot 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.
Subject: CHARGE-TRANSFER MOLECULES
NOBLE-GAS HYDRIDES
NEUTRAL RARE-GAS
ACETYLENE DIMER
NONCOVALENT INTERACTIONS
DENSITY FUNCTIONALS
INFRARED-ABSORPTION
ATOMIC-HYDROGEN
SOLID MATRICES
BASIS-SETS
116 Chemical sciences
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