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Ammonia borane in an external electric field: structure, charge transfer, and chemical bonding

机译：氨气硼烷在外部电场：结构，电荷转移和化学键合

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摘要

It is well known that ammonia borane (BH3NH3) is one of the simplest donor-acceptor complexes. The donor-acceptor bond (B-N bond) is formed by sharing lone pair electrons between BH3 and NH3 groups. In the present work, different strengths of external electric fields (E-ext) are applied along the Z-axis direction to investigate the electric field induced effect on the BH3NH3 structure and properties. Interestingly, we have found that the lone pair electrons can be gradually moved in the "channel" between the BH3 and NH3 groups by modulating E-ext. The donor-acceptor bond (B-N bond) is gradually elongated until it breaks when the E-ext ranges from 0.0000 to 0.0321 au. The B-N bond is the shortest at E-ext = -0.0519 au. Interestingly, the negative charge on BH3 groups sharply decreases from 0.161 to 0.005 (for NH3 groups decreases from 0.161 to 0.005) and the electron cloud of HOMO-2 exhibits an obvious transformation at "broking bonding" E-ext ranging from 0.0320 to 0.0321 au, indicating the electron movement induced by the electric-field is the main reason to change the structure and stability of BH3NH3. Further, atoms in molecules (AIM) analysis shows that the B center dot center dot center dot N interactions are similar to that of hydrogen bonds at E-ext = -0.0767 au and the iconicity of B-N bond in BH3NH3 is confirmed by its low electron density for B-N rho((B-N)) (0.103-0.073) in the region of E-ext (0-0.025 au).
机译：众所周知，氨气硼烷（BH3NH3）是最简单的供体 - 受体复合物之一。通过在BH3和NH 3基团之间共享孤立对电子形成供体 - 受体键（B-N键）。在本工作中，沿Z轴方向施加外部电场（E-EXT）的不同强度，以研究对BH3NH3结构和性质的电场诱导的影响。有趣的是，我们发现通过调制E-ext，通过调制E-EXT，孤立对电子可以在BH3和NH3组之间的“通道”中逐渐移动。供体 - 受体键（B-N键）逐渐伸长，直至E-EXT的范围为0.0000至0.0321 Au。 B-N键是E-EXT = -0.0519 AU的最短。有趣的是，在BH3基团的负电荷急剧从0.161减小到0.005（对于NH 3基团降低从0.161到0.005），HOMO-2表现出一个明显的转换的电子云在“经纪接合” E-EXT范围从0.0320至0.0321 AU ，表示电场引起的电子运动是改变BH3NH3的结构和稳定性的主要原因。此外，分子中的原子（AIM）分析表明，B中心点中心点中心点N相互作用类似于E-EXT = -0.0767 Au的氢键的相互作用，并且通过其低电子确认了BH3NH3中的BN键的iconicity BN Rho（（BN））的密度（（BN））（0.103-0.073）在E-ext（0-0.025 Au）的区域中。

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  • 来源
    《RSC Advances》 |2015年第81期|共7页
  • 作者

    Zhang Xue; Sun Shi-Ling; Xu Hong-Liang; Su Zhong-Min;

  • 作者单位

    NE Normal Univ Fac Chem Inst Funct Mat Chem Changchun 130024 Jilin Peoples R China;

    NE Normal Univ Fac Chem Inst Funct Mat Chem Changchun 130024 Jilin Peoples R China;

    NE Normal Univ Fac Chem Inst Funct Mat Chem Changchun 130024 Jilin Peoples R China;

    NE Normal Univ Fac Chem Inst Funct Mat Chem Changchun 130024 Jilin Peoples R China;

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  • 正文语种 eng
  • 中图分类 化学;
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