| 孤立条件下手性α-丙氨酸分子结构特性的理论研究 |
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| 引用本文： | 刘凤阁,赵衍辉,钱研,罗香怡,马宏源,于天荣,王佐成. 孤立条件下手性α-丙氨酸分子结构特性的理论研究[J]. 松辽学刊, 2013, 0(4): 47-51 |
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| 作者姓名： | 刘凤阁 赵衍辉 钱研 罗香怡 马宏源 于天荣 王佐成 |
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| 作者单位： | [1]白城医学高等专科学校医学二系,吉林白城137000 [2]白城师范学院物理学院,吉林白城137000 [3]白城师范学院传媒学院,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： | 使用基于密度泛函理论的B3LYP方法，采用6-31＋g（d，P）基组，用Gaussian03对孤立条件下的手性α-丙氨酸分子结构特性进行理论计算．首先优化了三种α-丙氨酸分子的可能构型，进行了红外振动频率计算，由此得到三种稳定构型，而后由能量最低原理确定了α-丙氨酸分子最可能的构型．再由手性分子的空间结构特点，得到其对映体的结构，并进行了结构优化．最后在B3LYP／6—31＋g（d，P）水平上，对α-丙氨酸分子的一对对映体进行了VCD谱与前线分子轨道的计算与研究．
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| 关 键 词： | 手性 α-丙氨酸 密度泛函理论 结构特性 |
Theoretical Study on the Structural Characteristics of Chiral Alpha Alanine Under Isolated Condition |
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| LIU Feng-ge,ZHAO Yan-hui,QIAN Yan,LUO Xiang-yi,MA Hong-yuan,YU Tian-rong,WANG Zuo-cheng. Theoretical Study on the Structural Characteristics of Chiral Alpha Alanine Under Isolated Condition[J]. Songliao Journal (Natural Science Edition), 2013, 0(4): 47-51 |
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| Authors: | LIU Feng-ge ZHAO Yan-hui QIAN Yan LUO Xiang-yi MA Hong-yuan YU Tian-rong WANG Zuo-cheng |
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| Affiliation: | 1. Medieine two Department, Baicheng Medical College, Baicheng 137000, China ; 2. Physics Department, Baicheng Normal College, Baicheng 137000.China; 3. Media Department, Baicheng Normal College, Baicheng 137000, China) |
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| Abstract: | In this paper,we theoretically calculated the structural characteristics of chiral Alpha Alanine under isolated condition using the B3LYP method based on density functional theory with the 6-31 ＋ g （d,p） basis set and Gaussian03. First, three kind of possible configurations of alpha alanine molecular was optimized, then we obtained three stable configuration by calculating the infrared vibration frequency. Then we ascertained the most likely configuration of alpha alanine molecules through the principle of the lowest energy. And we got the structure of it＇s enantiomers by the space structure characteristics of chiral molecular, carried out the optimization structure. Finally calculated VCD spectrum and the molecular frontier orbital on B3LYP/6-31 ＋ g（d,p） level. |
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| Keywords: | chiral Alpha-alanine density funtional theory the structural characteristics |
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