关键词: 反应机理, 取代反应, 量子化学, 羟基, 从头计算法, 亲核反应, 过渡态理论, 双分子反应, 氟代甲烷, 前沿轨道理论

The title SN2 reaction has been studied by means of ab initio LCAO-MO-SCF methods at HF/4-31G level and MP2/4-31G level. The complete geometry optimization of reactants, products, and transition state have been performed. The double-well potential energy curve was obtained in accordance with ion-mol. reactions. At the MP2 level DH?and Ea of this reaction were obtained. Vibrational frequencies of transition state was calculated and the harmonic vibrational mode of virtual vibration was obtained.

Key words: REACTION MECHANISM, SUBSTITUTION REACTION, QUANTUM CHEMISTRY, HYDROXY GROUP, AB INITIO CALCULATION, NUCLEOPHILIC REACTION, TRANSITION STATE THEORY, BIMOLECULAR REACTION, FLUOMETHANE, FRONTIER ORBITAL THEORY