A Theoretical Study of Amine Bonding in Titanium Alkoxide Adducts

摘要

DFT calculations were carried out on Ti2(OCH3)8(NH2CH3)2 and Ti2(OCH3)8(NH3)2,which are model compounds for the previously isolated amine adducts Ti2(OR)8(NH2R')2.The calculations show that the Ti-N bond strength is weak;however,coordination of the amine to the metal center is supported by a N-H···O hydrogen bond of the amine with the neighboring alkoxo ligand.The Ti-N interaction is purely sigma in nature,while the Ti-O interactions include both sigma and pi contributions.The lowest unoccupied molecular orbitals are mainly localized on Ti t_(2g)-like orbitals.