Photoelectron spectra and electronic structure of boron diacetate formazanates.

The electronic structure and cationic states of two 1,5-diphenylformazanes and two boron diacetate (B(OAc)) formazanates were modeled using the outer valence Green's function (OVGF) and density functional theory (DFT) methods. Comparison of data of the OVGF and ultraviolet photoelectron spectroscopy (UPS) methods made it possible to determine an effect of functional groups and complexing agents on energies of cationic states. Addition of NO-group at the γ-position of the chelate cycle causes stabilization of levels the five upper occupied molecular orbitals (MO) and destabilization of the bonding orbital π + π level.