Mechanistic aspects of the hydrolysis and condensation of titanium alkoxides complexed by tripodal ligands

Titanium alkoxides Ti(OR)(4) (R = Et, Pr-i and Bu-n) react with tris(hydrox ymethyl)nitromethane (THMNM-H-3) with retention of their basic tetrameric s tructural unit even after hydrolysis and condensation. The chemical reactiv ity of these molecular precursors are analyzed using a model based on a poi nt charge approximation of density functional equations. Based on these the oretical results plausible reaction pathways can be anticipated, providing a deep insight into the mechanism of formation of these new molecular struc tures. Consequences for the sot-gel processing or titania-based material an d for the rational design of novel solid-state materials are also briefly a ddressed.