DFT Analysis of the Formation of a Titanium n-Butoxide Derivative [[Ti[O(CH2)3CH3]2Cl·OH]2]2 through OH Bridge Formation and Molecular Interactions between Butoxy Groups

Abstract

Abstract The structural changes of titanium n-butoxide derivatives in coatings prepared from a mixture of titanium butoxide in concentrated hydrochloric acid, which contains a five-coordinated titanium complex (Ti[O(CH2)3CH3]3Cl·H2O), are investigated using density functional theory calculations. Initially, the complex is stabilized owing to dimer formation through molecular interactions. Subsequently, stabilization occurs due to OH bridge formation upon butanol elimination. The two dimers then unite to form [[Ti[O(CH2)3CH3]2Cl·OH]2]2 owing to the molecular interactions between the butoxy groups.