物理化学学报 >> 2016, Vol. 32 >> Issue (7): 1639-1648.doi: 10.3866/PKU.WHXB201604062

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极性分子键角与键偶极矩的关系

曹静思,韦美菊,陈飞武*()   

  • 收稿日期:2016-01-11 发布日期:2016-07-08
  • 通讯作者: 陈飞武 E-mail:chenfeiwu@ustb.edu.cn
  • 基金资助:
    国家自然科学基金(21173020);国家自然科学基金(21473008)

Relationship between the Bond Dipole Moment and Bond Angle of Polar Molecules

Jing-Si CAO,Mei-Ju WEI,Fei-Wu CHEN*()   

  • Received:2016-01-11 Published:2016-07-08
  • Contact: Fei-Wu CHEN E-mail:chenfeiwu@ustb.edu.cn
  • Supported by:
    the National Natural Science Foundation of China(21173020);the National Natural Science Foundation of China(21473008)

摘要:

研究了基态极性分子的键角和键偶极矩之间的关系。我们采用原子偶极矩校正的Hirshfeld (ADCH)电荷来计算键偶极矩,利用电子的局域函数和键临界点处的局域函数值来分析键的电子结构。通过对IVA族(IVA = C,Si,Ge)、VA族(VA = N,P,As )、VIA族(VIA = O,S,Se)和VIIA族(VIIA = F,Cl,Br)元素形成的系列共价型基态分子,以及环状基态分子的键角和键偶极矩数据进行分析,发现在键的电子结构类似的情况下,由于键偶极矩的排斥作用,这些分子的键角随键偶极矩的增加而增大。这一发现有助于加深我们对分子几何结构的认识。

关键词: 极性分子, 键角, 键偶极矩, 原子电荷, 电子局域函数

Abstract:

The relationship between the bond angle and bond dipole moment is investigated. The atomic dipole moment corrected Hirshfeld (ADCH) charges are used to calculate the bond dipole moment. The electron localization function and its values at the bond critical points are exploited to analyze the bond′s electronic structures. Through analyzing the data of a series of covalent compounds formed by the IVA (IVA = C, Si, Ge), VA (VA = N, P, As), VIA (VIA = O, S, Se) and VIIA (VIIA = F, Cl, Br) group elements, it is found that, owing to the repulsion of bond dipole moments, the bond angles of these molecules become larger as their corresponding bond dipole moments increase if the bonds′ electronic structures are similar. This observation is also true for the ring molecules studied here, although a stress exists within the ring.

Key words: Polar molecule, Bond angle, Bond dipole moment, Atom charge, Electronic local function

MSC2000: 

  • O641