PMEA磷酸酯化的量子化学计算研究

PMEA磷酸酯化的量子化学计算研究 Study on 9-（2-Phosphonomethoxyethyl） Adenine Esterification with Quantum Chemical Method 曲凡歧 QU Fan-qi 1 2 first-author 赵保敏 ZHAO Bao-min 1 2 李蔚 LI Wei 1 2 包蕾 BAO Lei 1 2 彭玲 PENG Ling 1 2 武汉大学化学与分子科学学院 武汉大学化学与分子科学学院 College of Chemistry and Molecular Sciences, Wuhan University College of Chemistry and Molecular Sciences, Wuhan University 武汉大学化学与分子科学学院,湖北,武汉,430072 武汉大学化学与分子科学学院,湖北,武汉,430072 就 9 （2 膦酰甲氧乙基 ）腺嘌呤 （PMEA）磷酸酯化的可行性问题 ,通过量子化学计算的方法进行了研究 .计算得出了PMEA酯化反应产物添加腺嘌呤碱基前后的键长、键角 ,并得到PMEA酯化反应产物的分子偶极矩为 - 3.2 4 90× 10 -3 1C·m ,总能量为 - 7195 9.6 993eV ,通过过渡态的能量与反应物的范德华复合物的能量相差1.80 95eV ,该反应的反应阈能为 4 1.70kJ/mol.证明这条合成路线理论上可行 The feasibility of 9-（2-phosphonomethoxyethyl） adenine （PMEA） esterification was studied with quantum chemical calculation method in this paper. Through the calculation of the PMEA esterificated products without or with the adenine base, the bond lengths and bond angles of these two products were obtained. The molecular dipole and total energy of the products with adenine bases, which are -3.249 0×10 -31 C·m and -71 959.699 3 eV respectively, were obtained as well. What’s more, the energy difference between the transition and Van Der Waals complex of reactants is given with 1.809 5 eV, thus the valve energy of the esterification reaction is 41.70 kJ/mol. According to the results of quantum chemical calculation, the esterification of PMEA with hexanediol is feasible. 9-（2-膦酰甲氧乙基）腺嘌呤（PMEA） 磷酸酯 量子化学计算 phosphonomethoxyethyl) adenine （PMEA） phosphonate quantum chemical calculation O641.1 国家重点发展科研项目 （863 ）资助 （2 0 0 3AA2Z3 5 0 6） 2003-04-01 2021-04-01 4