AuRnX and XAuRn (X=F ‐ I and OH)

Abstract

AbstractSystematic theoretical investigations on the AuRnX and XAuRn (X=F‐I and OH) have been performed at B3LYP, MP2 and CCSD(T) theoretical levels. The linear structures, stretching frequencies and IR intensities were predicted. Analyses on dissociation energies and frontier orbitals show a decreased trend of stability down the periodic table for halogens. Natural bond orbital analyses show the σAu‐Rn and σAu‐X bonding occured between Au spd hybrids and Rn/X sp hybrids. The Au−Rn,Au−X and Rn−X interactions, characterized by negative energy densities and positive Laplacian values together with relative small electron densities at BCPs, can be described as interactions of moderate strength with partial covalence. Analyses on electron localization functions, electron density deformations and bonding orbital coefficients found an increased covalence trend down the periodic table for halogens.