THEORETICAL-STUDY OF ETHYLENE NOBLE-METAL COMPLEXES

The interaction of ethylene with copper, silver, or gold atoms is investigated through theoretical calculations, including electron correlation effects. The d10s1 atomic configuration of the three metals gives rise to a weakly bound 2A1 ground state (De < 12 kcal·mol-1) in which the interaction is analyzed as a van der Waals one. The 2B1 and 2B2 states arising from the d10p1 atomic configurations give more bound complexes (De < 12 kcal·mol-1). Gold is found to have the highest complexing ability, while silver yields the less bound complexes. The calculated vertical transitions are in good agreement with the observed UV-visible spectrum of CuC2H4 and AuC2H4. These transitions are related to s → p excitations of the metal unpaired electron. © 1990, American Chemical Society. All rights reserved.