PES and theoretical studies on electronic structure and intramolecular interaction of some titanatranes

In this study, photoelectron spectra(PES) of four titanatranes are recorded for the first time. The molecular geometries of the compounds have been optimized at RHF/3 - 21G, and the results show that all the compounds have C-s symmetry. To assign the PES of the compounds, the ab initio calculation at RHF with modified STO - 6G(d) basis sets has also been performed. The assignment of the PES shows that the PES band of dominant sigma (N --> Ti) bond character in these compounds is above 9.1 eV. The electron density topological analysis of the compounds shows that there is a bond critical point between Ti and N of each compound, which suggests the existence of a Ti-N bond in these compounds. Both PES and theoretical studies show that the intramolecular interaction of N and Ti in the titanatranes is a kind of weak bonding interaction.