35Cl Nuclear Magnetic Resonance Analysis of Pentacoordinate Titanium n-Butoxide Derivatives
The sol-gel process that occurs in a mixture of titanium butoxide and concentrated hydrochloric acid was studied using 35Cl nuclear magnetic resonance (35Cl-NMR) spectroscopy. Density functional theory (DFT) calculations with long-range corrections were also employed to calculate absolute shielding values (σ) to characterize the NMR spectrum. Two isomeric 5-coordinate water adducts of Ti[O(CH2)3CH3]3Cl•H2O, which were predicted by Gibbs free energy calculations using DFT, were determined as the main products in the mixture.