A monomeric complex of ammonia and cuprous chloride: H3N⋯CuCl isolated and characterised by rotational spectroscopy and ab initio calculations.
作者： Dror M. Bittner , Daniel P. Zaleski , Susanna L. Stephens , David P. Tew , Nicholas R. Walker
DOI: 10.1063/1.4916391
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摘要: The H3N⋯CuCl monomer has been generated and isolated in the gas phase through laser vaporisation of a copper sample presence low concentrations NH3 CCl4 argon. resulting complex cools to rotational temperature approaching 2 K during supersonic expansion is characterised by broadband spectroscopy between 7 18.5 GHz. spectra six isotopologues are measured analysed determine rotational, B0; centrifugal distortion, DJ, DJK; nuclear quadrupole coupling constants Cu, Cl, 14N nuclei, χaa (X). geometry C3v with N, Cl atoms located on inertial axis. Bond distances ∠(H —N⋯Cu) bond angle within precisely evaluated fitting geometrical parameters experimentally determined moments inertia ab initio calculations at CCSD(T)(F12*)/AVQZ level. r(Cu —Cl), —N), are, respectively, be 2.0614(7)...
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