Modeling of the Electronic Absorption Spectra and Photoionization of Scandium and Titanium Tris(acetylacetonates) by the DV-XαMethod

Abstract

In order to interpret the electronic absorption spectra of titanium tris(β-diketonates) and to establish the correlation between the ionization and excitation energies, the oscillator strengths and energies and the ionization energies for the model complexes M(Mal)3(Mal is deprotonated malonodialdehyde, M = Sc, Ti) were calculated in the transition state approximation of the DV-Xαmethod. The good agreement between the calculated photoelectron spectra and the experimental data and the correlation found between two types of excitation justified the assignment of the experimental absorption bands to the electronic states of Ti(Acac)3.