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Title: Matrix-isolation and ab initio study of HKrCCCl and HXeCCCl

We report on two new noble-gas molecules, HKrCCCl and HXeCCCl, prepared in low-temperature Kr and Xe matrices. These molecules are made by UV photolysis of HCCCl in the matrices and subsequent thermal annealing. The HCCCl precursor is produced by microwave discharge of a mixture of a matrix gas with trichloroethylene (HClC=CCl{sub 2}). The assignments of the new noble-gas molecules are supported by deuteration experiments and quantum chemical calculations at the MP2(full) and CCSD(T) levels of theory with the def2-TZVPPD basis set. No evidence of ClXeCCH, which is computationally reliably stable, is found in the experiments. ClKrCCH as well as the Ar compounds HArCCCl and ClArCCH are not observed either, which is in agreement with the calculations.
Authors:
; ;  [1]
  1. Department of Chemistry, University of Helsinki, P.O. Box 55, FI-00014 Helsinki (Finland)
Publication Date:
OSTI Identifier:
22493417
Resource Type:
Journal Article
Resource Relation:
Journal Name: Journal of Chemical Physics; Journal Volume: 143; Journal Issue: 24; Other Information: (c) 2015 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA)
Country of Publication:
United States
Language:
English
Subject:
37 INORGANIC, ORGANIC, PHYSICAL AND ANALYTICAL CHEMISTRY; ANNEALING; ARGON COMPOUNDS; CARBON COMPOUNDS; COMPUTERIZED SIMULATION; HIGH-FREQUENCY DISCHARGES; KRYPTON CHLORIDES; MATRIX ISOLATION; MIXTURES; MOLECULES; PHOTOLYSIS; PRECURSOR; QUANTUM MECHANICS; ULTRAVIOLET RADIATION; XENON; XENON CHLORIDES