XeAuF.

XeAuF has been detected and characterized using microwave rotational spectroscopy. It was prepared by laser ablation of Au in the presence of Xe and SF6, and stabilized in a supersonic jet of Ar. The spectrum was measured with a cavity pulsed jet Fourier transform microwave spectrometer, in the frequency range 6-26 GHz. Rotational constants, centrifugal distortion constants, and 131Xe and 197Au nuclear quadrupole coupling constants have been evaluated. The molecule is linear, with a short XeAu bond (2.54 Å), and is rigid. The 131Xe nuclear quadrupole coupling constant (NQCC) is large (-135 MHz). The 197Au NQCC differs radically from that of uncomplexed AuF. The results are supported by those of ab initlo calculations which have given an XeAu dissociation energy ∼100 kJ mol-1, plus Mulliken and natural bond orbital populations, MOLDEN plots of valence orbitals, and an energy density distribution. All evidence is consistent with XeAu covalent bonding in XeAuF. [ABSTRACT FROM AUTHOR]