Brzeski Jakub
Department of Chemistry, University of Pittsburgh, Pittsburgh, Pennsylvania, USA.
Faculty of Chemistry, University of Gdańsk, Gdańsk, Poland.
J Comput Chem. 2022 Apr 5;43(9):611-618. doi: 10.1002/jcc.26822. Epub 2022 Feb 11.
Ab initio methods were used to determine the influence of tetrel bond formation on the acidity. The systems composed of inorganic acids and tetrafluorides of 14 group elements have been tested - HA/EF , where HA = H O, NH , HF, HCN, HNC, HCNO, HOCN and E = C, Si, Ge, Sn or Pb. It turns out that the electron density flow involved with formation of tetrel bond to carbon-based systems leads to negligible increase in acidity. In the case of the acceptor compounds based on the remaining 14 group elements however, the effect is much more apparent, as most of those compounds may be considered a Brønsted superacids. The electronic stability of anions formed after the deprotonation of aforementioned complexes has been investigated. Vast majority of the anions were found to exhibit significant electron binding energies.
采用从头算方法来确定四元键形成对酸度的影响。已对由无机酸和第14族元素的四氟化物组成的体系——HA/EF进行了测试，其中HA = H₂O、NH₃、HF、HCN、HNC、HCNO、HOCN，E = C、Si、Ge、Sn或Pb。结果表明，与碳基体系形成四元键所涉及的电子密度流动导致酸度的增加可忽略不计。然而，对于基于其余第14族元素的受体化合物而言，这种效应更为明显，因为这些化合物中的大多数可被视为布朗斯特超强酸。已对上述配合物去质子化后形成的阴离子的电子稳定性进行了研究。发现绝大多数阴离子具有显著的电子结合能。
