高等学校化学学报

高等学校化学学报 ›› 2001, Vol. 22 ›› Issue (5): 805.

• 研究论文 • 上一篇    下一篇

氢键酸度的量子化学参数表示

傅旭春1, 俞庆森2, 梁文权1   

  1. 1. 浙江大学湖滨校区药学院, 杭州 310031;
    2. 玉泉校区化学系, 杭州 310027
  • 收稿日期:2000-03-14 出版日期:2001-05-24 发布日期:2001-05-24
  • 通讯作者: 傅旭春(1960年出生),男,副教授,主要从事物理药学研究.E-mail:liangwq@ml.zjmu.edu.cn E-mail:liangwq@ml.zjmu.edu.cn
  • 基金资助:

    国家自然科学基金(批准号:39970879)资助

Describing Hydrogen-Bond Acidity with Quantum Chemical Parameters

FU Xu-Chun1, YU Qing-Sen2, LIANG Wen-Quan1   

  1. 1. College of Pharmaceutical Sciences, Zhejiang University, Hangzhou 310031, China;
    2. Department of Chemistry, Zhejiang University, Hangzhou 310027, China
  • Received:2000-03-14 Online:2001-05-24 Published:2001-05-24

PDF (PC)

被引次数

23

摘要： 研究了137个化合物的总氢键酸度(∑A2H)与量子化学参数的相关性.对于含羟基或羧基化合物,∑A2H=-0.0277+3.826QH-0.0273ELUMO-0.0654EHOMO+3.085QO(n=70,r=0.982),其中QH表示羟基或羧基氢原子净电荷,ELUMO表示最低未占据分子轨道能级,EHOMO表示最高占据分子轨道能级,QO表示羟基或羧基中与氢原子连接的氧原子净电荷;对于含氨基化合物,∑A2H=-1.569+3.637QH-0.1235EHOMO(n=49,r=0.985),其中QH表示氨基中较正氢原子的净电荷;对于含亚氨基化合物,∑A2H=-0.472+3.676QH(n=18,r=0.993),其中QH表示亚氨基氢原子的净电荷.

关键词: 氢键, 氢键酸度, AM1法, 量子化学参数

Abstract: The correlations between the overall hydrogen bond acidities ∑A2H of 137 diverse compounds and their quantum chemical parameters have been studied. For the compounds having hydroxyl or carboxyl, ∑A2H=-0.027 7+3.826 QH-0.0273 ELUMO -0.0654 EHOMO +3.085 QO( n=70, r=0.982 ). The quantum chemical parameters QH, ELUMO, EHOMOand QOare the net charge of the hydrogen atom in the hydroxyl or carboxyl of the compounds, the energy of the lowest unoccupied molecular orbital, the energy of the highest occupied molecular orbital and the net charge of the oxygen binding with the hydrogen atom in the hydroxyl or carboxyl, respectively. For the compounds having amino group, ∑A2H=-1.569+3.637 QH-0.1235 EHOMO ( n=49, r=0.985). QHis the net charge of the hydrogen atom having greater positive net charge in the amino group. For the compounds having imino group, ∑A2H=-0.472+3.676 QH( n=18, r=0.993). QHis the net charge of the hydrogen atom in the imino group.

Key words: Hydrogen bond, Hydrogen bond acidity, AM1 method, Quantum chemical parameters

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