Abstract: Titanium complex grease was successfully prepared in the laboratory by reaction of terephthalic acid/stearic acid with titanium tetraisopropanol in lube base oil. The molecular structure, reactivity and properties of the titanium complex grease were simulated by quantum chemical calculation method. The structure of titanium complex grease was determined by combining the infrared spectrum of quantum chemical calculation with the infrared spectrum of experimental test. The results showed that the infrared characteristic absorption peaks obtained from the theoretical calculation of vibration frequency of titanium complex grease were in good agreement with the experimental values, which indicated that the model of corresponding compounds was reasonable. At the same time, the orbital interaction and reaction mechanism of titanium tetraisopropanol, terephthalic acid and stearic acid were obtained through theoretical calculation, which provided a theoretical basis for further study on the structure of titanium-based grease.

Key words: titanium tetraisopropanol, titanium complex grease, quantum chemistry, structural parameters, infrared spectroscopy