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Title: A monomeric complex of ammonia and cuprous chloride: H{sub 3}N⋯CuCl isolated and characterised by rotational spectroscopy and ab initio calculations

The H{sub 3}N⋯CuCl monomer has been generated and isolated in the gas phase through laser vaporisation of a copper sample in the presence of low concentrations of NH{sub 3} and CCl{sub 4} in argon. The resulting complex cools to a rotational temperature approaching 2 K during supersonic expansion of the gas sample and is characterised by broadband rotational spectroscopy between 7 and 18.5 GHz. The spectra of six isotopologues are measured and analysed to determine rotational, B{sub 0}; centrifugal distortion, D{sub J}, D{sub JK}; and nuclear quadrupole coupling constants of Cu, Cl, and {sup 14}N nuclei, χ{sub aa} (X). The geometry of the complex is C{sub 3v} with the N, Cu, and Cl atoms located on the a inertial axis. Bond distances and the ∠(H —N⋯Cu) bond angle within the complex are precisely evaluated through fitting of geometrical parameters to the experimentally determined moments of inertia and through ab initio calculations at the CCSD(T)(F12*)/AVQZ level. The r(Cu —Cl), r(Cu —N), and ∠(H —N⋯Cu) parameters are, respectively, evaluated to be 2.0614(7) Å, 1.9182(13) Å, and 111.40(6)° in the r{sub 0} geometry, in good agreement with the ab initio calculations. Geometrical parameters evaluated for the isolated complex are compared with those establishedmore » crystallographically for a solid-state sample of [Cu(NH{sub 3})Cl].« less
Authors:
; ; ;  [1] ; ;  [2]
  1. School of Chemistry, Newcastle University, Bedson Building, Newcastle upon Tyne, Tyne and Wear NE1 7RU (United Kingdom)
  2. School of Chemistry, University of Bristol, Bristol BS8 1TS (United Kingdom)
Publication Date:
OSTI Identifier:
22415634
Resource Type:
Journal Article
Resource Relation:
Journal Name: Journal of Chemical Physics; Journal Volume: 142; Journal Issue: 14; 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; AMMONIA; ARGON; BOND ANGLE; BOND LENGTHS; CARBON TETRACHLORIDE; CHLORIDES; COMPARATIVE EVALUATIONS; COMPLEXES; CONCENTRATION RATIO; COPPER; COUPLING CONSTANTS; GHZ RANGE; MOMENT OF INERTIA; MONOMERS; NITROGEN 14; SPECTROSCOPY