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摘要:In order to study in depth the complexes formed by dihydromyricetin and lanthanum which may have a good medical effect.Theoretical study of the molecular structure of dihydromyricetin(DMY) compound containing lanthanum were carried out by using density functional theory(DFT) under the B3 LYP/6-311 G(d,p) level.All the results shown that the coordination compounds of lanthanum with dihydromyricetin(DMY) could form some different molecular modeling,for example,in this article it involved two complexes,one with a ratio of 1:3(1 La:3 DMY),the other with a ratio of 1:4(1 La:4 DMY).The main parameters of infrared frontier,atomic charge distribution,binding energy,and molecular orbital and energy from the theoretical simulation for La-3 DMY and La-4 DMY compounds were analyzed and compared with each other.What’s more,this work was expected to provide significant information for understanding the characteristics of La-DMY compounds at the molecular level and offer valuable comprehensive guides for future experiments.
会议名称:

2019 International Conference on Applied Mathematics, Statistics, Modeling, Simulation (AMSMS 2019)

会议时间:

2019-09-22

会议地点:

泰国普吉岛

  • 专辑:

    医药卫生科技

  • 专题:

    药学

  • DOI:

    10.26914/c.cnkihy.2019.076340

  • 分类号:

    R917

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