Theoretical Study of Photoionization Processes in Fe(C₅H₅)₂

Abstract

Density Functional calculations have been carried out to determine the photoionization cross section and the asymmetry parameter profiles of Fe(C 5 H 5 ) 2 , using an explicit treatment of the continuum wave function. An accurate numerical treatment is employed to ensure convergence of the calculated photoemission profiles without further potential approximation. All valence and carbon and metal core ionizations are investigated over a wide energy range. A very satisfactory agreement is obtained with the vast experimental data available for this molecule, indicating that the present LDA level of theory is generally adequate to interpret the complete photoemission spectra in organometallic compounds, with the only exception being autoionization resonances, allowing extraction of chemically relevant information from the spectra and resolution of uncertain assignments. The analysis of the calculated cross sections allows us to definitely uphold the experimental assignment of the first four outer valence ionizations and furthermore suggests that characteristic behaviors can be also recognized in the core metal cross section profiles.

Ferrocene analogues of sandwich M(CrB6H6)2: a theoretical investigation

“…Clark et al 8 studied the metalligand interaction in 3d sandwich complexes. Two typical sandwich clusters, Fe(C 5 H 5 ) 2 [18][19][20][21][22][23][24][25][26][27][28][29] and Cr(C 6 H 6 ) 2 , 23,24,27,[30][31][32][33][34][35][36][37][38][39][40][41][42] have been studied extensively. For Fe(C 5 H 5 ) 2 , the metal Fe atom contributes eight electrons (3d 6 4s 2 ) and each of the C atoms contributes one electron, which follows the 18-electron principle.…”

Ferrocene analogues of sandwich B12·Cr·B12: A theoretical study

“…3 Among these, Fe(C 5 H 5 ) 2 (Refs. [4][5][6][7][8][9][10][11][12][13][14] and dibenzenechromium Cr(C 6 H 6 ) 2 (Refs. 10, 11, and 15-27) as two typical sandwich clusters have been studied extensively.…”

“…37 A series of small carborne molecules containing multiple aromatic B 3 and B 4 units have been reported by Berndt and co-workers. [38][39][40][41] Up to now, some theoretical confirmations have been reported to design potential sandwich-like complexes based on the pure boron units B 3 − , 31 34 and B [8][9][10][11][12][13][14] . 35 In particular, Zhai and co-workers 36 have demonstrated that B 12 can be viewed to be analogous to C 6 H 6 .…”

Empirical analysis of bonding in ferrocenes

“…Numerous studies describing their electronic structure and the nature of metal-ligand bonding have been published. Some studies used theoretical methods to investigate photoionization and photoexcitation processes in the parent ferrocene [2,3]. Others used UV photoelectron spectroscopy (UPS) to probe the nature of metal-ligand bonding in ferrocenes [4][5][6][7][8][9][10][11][12].…”