Consistent characterization of the electronic ground state of iron(ii) phthalocyanine from valence and core–shell electron spectroscopy

Abstract

We studied the Iron (II) Phthalocyanine molecule in the gas-phase. It is a complex transition organometallic compound, for which, the characterization of its electronic ground state is still debated more...

Experimental and theoretical study of resonant core-hole spectroscopies of gas-phase free-base phthalocyanine

“…In our previous study on FePc, 63 we noted that a good agreement between simulated DOS and the experimental spectrum is sensitive to the correct molecular structure. Therefore, we compare the optimized geometry of our DFT calculation with experimental data from Hoskins et al, 16 see Table 1.…”

The trials and triumphs of modelling X-ray absorption spectra of transition metal phthalocyanines

“…One of the most debated phthalocyanines, FePc, was found to be of 3 E g state, in line with the previous theoretical studies that utilized B3LYP, and experimental studies employing FePc thin films. 76,77 For MnPc, the ASS1ST simulations predominantly point to the 4 A 2g state with a (d xy ) 2 (d xz , d yz ) 1,1 (d z 2 ) 1 configuration. Notably, orbitals with occupation numbers around 0.05 and 0.055 indicate a loss of degeneracy in the Gouterman-like orbitals from the virtual space due to Jahn–Teller (JT) distortion.…”