JAPC  >> Vol. 4 No. 3 (August 2015)

    α-螺旋型寡聚L-乳酸的计算研究
    Computational Study on the L-Lactic Acid Oligomers in α-Helix

  • 全文下载: PDF(848KB) HTML   XML   PP.103-110   DOI: 10.12677/JAPC.2015.43012  
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作者:  

张敏敏,杭 睿,曾狄勤,郑 武,薛雅楠,何碧如:温州医科大学信息与工程学院,浙江 温州;
金 芩,王朝杰:温州医科大学药学院,浙江 温州

关键词:
寡聚L-乳酸CAM-B3LYP聚合度氢键PLLA CAM-B3LYP Degree of Polymerization Hydrogen Bond

摘要:

在CAM-B3LYP/6-311+G*水平,对气相中α-螺旋型寡聚L-乳酸的几何结构、热力学性质和谱学性质进行了详细的计算研究,并根据概念密度泛函理论对各稳定结构的化学性质进行考察。链长与聚合度满足拟合方程:Y=0.37087 × e(n/2.88711) +8.61611,R2=0.90099。寡聚L-乳酸通过三种氢键形成螺旋状寡聚物。热力学数据显示,熵值与聚合度呈较好线性相关,其拟合方程为 Y=27.75·n+88.711,R2=0.9964。计算得到的各结构中C=O、COO-H和O-H键的伸缩振动频率与实验值相比,发生蓝移。PLLA7的亲电指数最小,酸性最强。

The geometrical structures, thermodynamics, spectral property and the conceptual density func-tional analysis of L-lactic acid oligomers in α-helix were calculated at CAM-B3LYP/6-311+G* level in gas phase. The chain length of PLLAn and the degree of polymerization obey the equation: Y=0.37087 × e(n/2.88711) +8.61611,R2=0.90099 . The results showed that three types of intramolecular hydrogen bonds were beneficial to form the L-lactic acid oligomers in α-helix. The values of ther-modynamics showed linear correlation of entropy (S) of PLLAn and the degree of polymerization: Y=27.75·n+88.711,R2=0.9964 . Compared with the experimental values, the stretching vibrational frequencies of the C=O, COO-H and O-H bonds exhibit a general blue shift. Among all of the structures, the electrophilicity indexes of PLLA7 are the smallest, but its acidity is the strongest.

文章引用:
张敏敏, 金芩, 杭睿, 曾狄勤, 郑武, 薛雅楠, 何碧如, 王朝杰. α-螺旋型寡聚L-乳酸的计算研究[J]. 物理化学进展, 2015, 4(3): 103-110. http://dx.doi.org/10.12677/JAPC.2015.43012

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