期刊
JOURNAL OF COMPUTATIONAL CHEMISTRY
卷 43, 期 9, 页码 611-618出版社
WILEY
DOI: 10.1002/jcc.26822
关键词
ab initio; acidity; superacid; tetrel bond
资金
- Wroclaw Centre for Networking and Supercomputing [560]
Ab initio methods were used to determine the influence of tetrel bond formation on acidity. The systems composed of inorganic acids and tetrafluorides of 14 group elements were tested. The results showed that the influence of tetrel bond formation on acidity was negligible in carbon-based systems, but more apparent in compounds based on the other 14 group elements.
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/EF4, where HA = H2O, NH3, 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 Bronsted 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.
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