Interactions of Atomic Iron Cation with Pyridine and Benzene: A Theoretical Study on an Unresolved Controversy of Bond Energies and Electronic Ground-State Structures

✍ Scribed by Martin Diefenbach; Claudia Trage; Helmut Schwarz

• Publisher: John Wiley and Sons
• Year: 2003
• Tongue: German
• Weight: 205 KB
• Volume: 86
• Category: Article
• ISSN: 0018-019X
• DOI: 10.1002/hlca.200390090

✦ Synopsis

Abstract

The binding energies, geometries, and electronic structures of cationic ironbenzene and ironpyridine complexes have been studied by the two hybrid DFT‐HF approaches __m__PW1PW91 and B3LYP, as well as the AQCC and MR‐AQCC extension. The AQCC results confirm the experimental binding energies derived from threshold‐CID experiments reported by Meyer et al., and Rodgers et al. as well as the previously reported C~2v~‐symmetric quartet ground state of ironbenzene. The ironpyridine complex is coordinated via the N‐atom lone‐pair and has a sextet ground state. Bond energies determined by the kinetic method apparently yield a dissociation energy corresponding to the first excited quartet ironpyridine complex. Both DFT methods fail to predict the correct ground state for cationic iron pyridine.