| 典型轴手性D分子F被H取代的衍生物结构特性的理论研究 |
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| 引用本文： | 罗香怡,辛春雨,张恩杰,于天荣,王佐成.典型轴手性D分子F被H取代的衍生物结构特性的理论研究[J].吉林师范大学学报（自然科学版）,2014(2):84-87. |
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| 作者姓名： | 罗香怡 辛春雨 张恩杰 于天荣 王佐成 |
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| 作者单位： | 白城师范学院物理学院,吉林白城137000 |
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| 基金项目： | 吉林省科技发展计划资助项目（20130101131JC）; 国家自然科学基金项目（11004076）; 白城师范学院科技计划重点项目（2013第A2号） |
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| 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.
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| 关 键 词： | 轴手性 D分子 密度泛函理论 结构特性 前线分子轨道 |
Theoretical Study on Structural Characteristics of Typical Axial Chiralderivatives of D Molecular F Substituted by H |
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| LUO Xiang-yi,XIN Chun-yu,ZHANG En-jie,YU Tian-rong,WANG Zuo-cheng.Theoretical Study on Structural Characteristics of Typical Axial Chiralderivatives of D Molecular F Substituted by H[J].Jilin Normal University Journal(Natural Science Edition),2014(2):84-87. |
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| Authors: | LUO Xiang-yi XIN Chun-yu ZHANG En-jie YU Tian-rong WANG Zuo-cheng |
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| Institution: | ( Department of Physics, Baicheng Normal College, Baicheng 137000, China) |
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| Abstract: | 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. |
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| Keywords: | axial chirality D molecule density functional theory structural characteristics frontier molecular orbital |
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