Photoelectron spectroscopic study of iron-pyrene cluster anions

Abstract

Iron-pyrene cluster anions, [Fe(m)(pyrene)(n)](-) (m = 1-2, n = 1-2) were studied in the gas phase by photoelectron spectroscopy, resulting in the determination of their electron affinity and vertical detachment energy values. Density functional theory calculations were also conducted, providing the structures and spin multiplicities of the neutral clusters and their anions as well as their respective electron affinity and vertical detachment energy values. The calculated magnetic moments of neutral Fe(1)(pyrene)(1) and Fe(2)(pyrene)(1) clusters suggest that a single pyrene molecule could be a suitable template on which to deposit small iron clusters, and that these in turn might form the basis of an iron cluster-based magnetic material. A comparison of the structures and corresponding photoelectron spectra for the iron-benzene, iron-pyrene, and iron-coronene cluster systems revealed that pyrene behaves more similarly to coronene than to benzene.

Bis(pyrene)metal complexes of vanadium, niobium and titanium: isolable homoleptic pyrene complexes of transition metals

“…However, they and the presently unknown Zr, Hf and Ta analogs promise to be useful precursors to potentially exciting new classes of homo-and/or hetero-multimetallic sandwich complexes, possibly containing up to four metals. In this regard, recent studies of tetranuclear metal sandwich frameworks (Murahashi et al, 2012) and gas-phase studies of [Nb(pyrene) 2 ] + and [Nb 2 (pyrene) 2 ] + (Foster et al, 2001) and iron-pyrene cluster anions (Li et al, 2011) are of interest.…”

Electronic Spectroscopy of [FePAH]+Complexes in the Region of the Diffuse Interstellar Bands: Multireference Wave Function Studies on [FeC6H6]+

“…Density functional theory (DFT) calculations have been extensively carried out on [FeC 6 H 6 ] + − and more generally on [Fe n (C 6 H 6 ) m ] +/0/– − and [Fe n PAH m ] +/0/– clusters − (PAH standing for Polycyclic Aromatic Hydrocarbon). In particular, DFT calculations were carried out in conjunction with experimental studies such as ion-trap experiments, photoelectron spectroscopy experiments (measurement of electron affinities), , or infrared multiple photon dissociation experiments (determination of theoretical harmonic vibrational spectra). , DFT approaches are, however, questionable to tackle the electronic structure of π-complexes involving Fe atoms, which are essentially multiconfigurational with several open shells. The present study is dedicated to the determination of the electronic spectrum in the near-infrared (NIR) and visible domain of [FeC 6 H 6 ] + with multireference wave function approaches suitable to describe the electronic structure of such open-shell and multiconfigurational systems.…”

“…The accurate determination of the low-energy electronic states of [FeC 6 H 6 ] + has been a controversial issue . Density functional theory (DFT) calculations have been extensively carried out on [FeC 6 H 6 ] + − and more generally on [Fe n (C 6 H 6 ) m ] +/0/– − and [Fe n PAH m ] +/0/– clusters − (PAH standing for Polycyclic Aromatic Hydrocarbon). In particular, DFT calculations were carried out in conjunction with experimental studies such as ion-trap experiments, photoelectron spectroscopy experiments (measurement of electron affinities), , or infrared multiple photon dissociation experiments (determination of theoretical harmonic vibrational spectra). , DFT approaches are, however, questionable to tackle the electronic structure of π-complexes involving Fe atoms, which are essentially multiconfigurational with several open shells.…”