关键词: 钛化合物, 氮杂环化合物, 相互作用, 紫外光电子谱法, 从头计算法, 电子密度

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 Cs symmetry. To assign th ePES of the compounds, the ab initio calculatio 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 σN-Ti bond character in these compounds in 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.

Key words: TITANIUM COMPOUNDS, NITROGEN HETEROCYCLICS, INTERACTIONS, AB INITIO CALCULATION, ELECTRON DENSITY