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

Abstract

Titanium alkoxides Ti(OR)₄ (R = Et, Prⁱ and Buⁿ) react with tris(hydroxymethyl)nitromethane (THMNM-H₃) with retention of their basic tetrameric structural unit even after hydrolysis and condensation. The chemical reactivity of these molecular precursors are analyzed using a model based on a point charge approximation of density functional equations. Based on these theoretical results plausible reaction pathways can be anticipated, providing a deep insight into the mechanism of formation of these new molecular structures. Consequences for the sol–gel processing of titania-based material and for the rational design of novel solid-state materials are also briefly addressed.