Electronic structure of ferrocenylacrylonitrile ion radicals

Empirical analysis of bonding in ferrocenes

“…1-3 and the assignments are summarized in Table 1. The low energy region of the spectra (<11 eV) can be assigned by comparison with the spectra of ferrocene [5], substituted ferrocenes [6][7][8][9] and DFT calculations. As the results in Table 1 indicate the absolute differences between calculated and measured ionization energies are <0.5 eV which is comparable to Greens Functions method which is the standard method for the assignment of photoelectron spectra.…”

“…AE3dae AE p 2 ae AE p 1 ae d (ppm) H (6) 6.97 8.77 9.28 0.0 Cl (6) 7.14 8.90 9.50 À1.2 (17) 1,1 0 -Cl (6) 7.33 8.96 9.63 1,1 0 -Br (6) 7.29 8.86 9.57 1; 1 0 -CH (17) Z-CH@CH-CN (9) 7.31 8.97 9.60 E-CH@CH-CN (9) 7.38 9.00 9.66 -CHO (8) 7.40 9.08 9.75 232.5 (17) a Compounds designated by asterisk were studied in this work for the first time. b Superscript numbers in brackets indicate references from which UPS and 57 Fe NMR data were taken.…”

“…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]. UPS was found to be a very suitable method especially when studies were performed at variable photon energies [10].…”