对苯二甲酸/硬脂酸复合钛基润滑脂的制备及量子化学计算

制备了对苯二甲酸/硬脂酸复合钛基润滑脂，并采用量子化学计算方法对复合钛基润滑脂的分子结构、反应活性及其性质进行了模拟，将量子化学计算的红外谱图与试验测试的红外谱图相结合，确定对苯二甲酸/硬脂酸复合钛基润滑脂的结构。结果表明：四异丙醇钛、对苯二甲酸/硬脂酸复合钛基润滑脂的理论计算得到的红外特征吸收峰与试验测试值可以很好地吻合，说明建立的对应化合物模型具有合理性。同时，通过理论计算得出四异丙醇钛、对苯二甲酸和硬脂酸的分子轨道相互作用及反应机理，为进一步研究复合钛基润滑脂的结构提供了理论基础。

SYNTHESIS AND THEORETICAL CALCULATION OF TITANIUM-BASED GREASE COMPLEXING WITH TEREPHTHALIC ACID / STEARIC ACID

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.