Collect. Czech. Chem. Commun. 1998, 63, 299-304

Analysis of 1H NMR Data for Arene-Metal Complexes Using Extended Huckel Calculations

Adelino M. Galvão and João L. Ferreira da Silva

Centro de Química Estrutural, Instituto Superior Técnico, Av. Rovisco Pais, 1096 Lisboa Codex, Portugal


This work reports the use of extended Hückel molecular orbital (EHMO) calculations to correlate pz electronic densities of aromatic carbons in group VI metal-bis(η6-arene) complexes with the respective 1H NMR chemical shifts. The effect of delocalization on the acceptor properties and stabilization of ligand orbitals is analyzed comparing complexes of naphthalene, biphenyle and fluorene.

Keywords: Organometallics; Sandwich complexes; η6-Arene complexes; EHC method; NMR spectroscopy.