Aw. Ehlers et al., STRUCTURE AND BONDING OF THE NOBLE GAS-METAL CARBONYL-COMPLEXES M(CO)(5)-NG (M = CR, MO, W AND NG = AR, KR, XE), Organometallics, 16(22), 1997, pp. 4896-4902
Quantum mechanical ab initio calculations at the MP2 and CCSD(T) level
of theory using effective core potentials for the heavy atoms as well
as density functional calculations using various gradient corrections
are reported for the noble gas-transition metal pentacarbonyl complex
es M(CO)(5)-Ng (M = Cr, Mo, W and Ng = Ar, Kr, Xe). The optimized geom
etries shaw increasing metal-noble gas distances in the order Ar < Kr
< Xe and Cr < W < Mo. The theoretically predicted M-Ng bond energies a
re very close to experimentally observed data. The nature of the inter
actions between the unsatured 16 e(-) fragments M(CO)(5) and the noble
gases is investigated using the topological analysis of the electron
density distribution and by a detailed analysis of the bond energies.
Excitation energies are predicted using time-dependent density functio
nal theory in good agreement with experimental measurements.