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 established crystallographically for a solid-state sample of [Cu(NH{sub 3})Cl].
- OSTI ID:
- 22415634
- Journal Information:
- Journal of Chemical Physics, Vol. 142, Issue 14; Other Information: (c) 2015 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA); ISSN 0021-9606
- Country of Publication:
- United States
- Language:
- English
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