咪唑及其衍生物的分子构型、电荷分布及碱性对高酸原油脱酸率的影响

采用从头计算法对咪唑及其衍生物的分子构型进行量化计算,得到咪唑及其衍生物的最优构型并对所得最优构型的电荷分布及核磁共振数据进行计算。计算所得的核磁共振数据与利用核磁共振光谱所测定的核磁共振数据基本一致,说明构建的咪唑及其衍生物的优化分子构型是合理的。根据计算所得的分子电荷分布得到了咪唑及其衍生物的碱性从强到弱的顺序为:2-甲基咪唑2-乙基咪唑咪唑1-甲基咪唑。通过实验测定各物质水溶液的pH值及在设定实验条件下对高酸原油的脱酸能力,结果表明,咪唑及其衍生物的碱性越强,水溶液的pH值越大,与环烷酸的反应能力越强,脱酸率也越高。

EFFECT OF MOLECULAR STRUCTURE,CHARGE DISTRIBUTION AND ALKALESCENCE OF IMIDAZOLE AND ITS DERIVATIVES ON ACID REMOVAL RATE OF HIGHLY ACIDIC CRUDE OIL

The molecular structure modeling of imidazole and its derivatives was calculated by ab initio calculation method. The charge distribution of the optimal configuration was obtained. The NMR data of the calculated optimal configuration was in accordance with the actual operation data by nuclear magnetic resonance spectroscopy, which indicated that the built optimized molecular structure of imidazole and its derivatives was reasonable. According to the calculations of the molecular charge distribution, the alkalescence order of imidazole and its derivatives from strong to weak was in the order of 2-methylimidazole > 2-ethylimidazole > imidazole > 1-methylimidazole. Their pH values in aqueous solution and deacidification performance were determined. It was found that their pH values and acid-removal rates increased with the increase of alkalescence.