中文摘要：

使用密度泛函理论的b3lyp方法,在b3lyp/6-31＋g（d,p）理论水平上对D分子手性对映体D1的F被H取代的几种衍生物结构、红外振动频率、分子前线轨道进行了理论研究.结果表明：它们的解离产物及手型转变机制会不同;三种衍生物分子的HOMO和LUMO轨道,主要来源于骨架C原子p电子的贡献,F原子的p电子和手性C原子所在环上的H的s电子对前线分子轨道有很小的贡献.

英文摘要：

The B3LYP method using the density functional theory,theb3lyp/6-31 ＋ g（d,p） level of theory has carried on the theoretical research on D molecular chiral D1 F substituted by H some derivatives structure, infrared vibrational frequencies,the frontier molecular orbital. The results show that the solution of them from the product and the shape of the hand shift mechanism will be different; HOMO and LUMO orbit of the three derivatives molecules,mainly comes from the contribution,skeleton C atom p electronic,P electron of F atom and chiral C atoms in the ring on the H s electron has small contribution to the frontier molecular orbital.