高等学校化学学报

高等学校化学学报 ›› 2001, Vol. 22 ›› Issue (7): 1193.

• 研究论文 • 上一篇    下一篇

三卤化硼Lewis酸性的密度泛函理论研究

喻典1,2, 陈志达1, 王繁1, 李述周1   

  1. 1. 北京大学化学与分子工程学院, 稀土材料化学及应用国家重点实验室, 北京 100871;
    2. 重庆师范学院化学系, 重庆 400047
  • 收稿日期:2000-05-17 出版日期:2001-07-24 发布日期:2001-07-24
  • 通讯作者: 陈志达(1942年出生),男,理学博士,教授,博士生导师,从事量子化学研究.E-mail:relab@pku.edu.cn E-mail:relab@pku.edu.cn
  • 基金资助:

    国家自然科学基金(批准号:29831010;20023005)

Lewis Acidity of Boron Trihalide: with Density Functional Theory Study

YU Dian1,2, CHEN Zhi-Da1, WANG Fan1, LI Shu-Zhou1   

  1. 1. College of Chemistry and Molecular Engineering, State Key Laboratory of Rare Earth Materials Chemistry and Applications, Peking University, Beijing 100871, China;
    2. Department of Chemistry, Chong qing Teachers College, Chong qing 400047, China
  • Received:2000-05-17 Online:2001-07-24 Published:2001-07-24

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被引次数

6

摘要： 用密度泛函理论的DFT-LDA/NL方法研究BX3(X=F,Cl,Br)分子的Lewis酸性.计算BX3分子的硬度时,采用一个可供选择的方法.该法是密度泛函理论的Janak定理的推广.结果表明,分子硬度是BX3Lewis酸性的最好表征.应用Pearson的软硬酸碱(HSAB)原理可以合理地解释BX3酸性的变化规律

关键词: 三卤化硼, Lewis酸性, 密度泛函理论, 分子硬度

Abstract: Density functional theoretical calculations on BX3 (X=F, Cl, Br) have been carried out at LDA/NLlevels in order to interpret the experimental Lewis acidity scale for these molecules studied. An alternative calculation method for chemical hardness, based on the Janak's extension of density functional theory for fractional occupancies, is employed in the study of the Lewis acidity of boron trihalide. It is shown that the acidity of boron trihalide can be understood in term of the hardness. The molecular hardness calculated from the valence orbital hardness is found to be the best characteristic for the Lewis acidity of boron trihalide.

Key words: Boron trihalide, Lewis acidity, Density functional theory, Molecular hardness

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