Seeing Delocalized π36 Bond in OX2 (X = Halogen) Molecules
- Received Date: 2020-06-17
- Accepted Date: 2020-07-28
- Rev Recd Date: 2020-07-09
- Available Online: 2020-07-31
Abstract: Theoretical study was carried out with OX2 (X = Halogen) molecules and calculation results showed that delocalized π<sub>3</sub><sup>6</sup> bonds exists in their electronic structures and O atoms adopt the sp2 type of hybridization, which violated the VSEPR theory’s prediction of sp3 type. Delocalization stabilization energy (DSE) was proposed to measure delocalized π<sub>3</sub><sup>6</sup> bond’s contribution to energy decrease and proved that it brings extra-stability to the molecule. According to our analyses, these phenomena can be summarized as a kind of coordinating effect.
|Citation:||YIHAN TANG, Pu Yang, Mengyuan Chen, Yuru Wang, Jiaxin Wang, Jiawei Xu. Seeing Delocalized π36 Bond in OX2 (X = Halogen) Molecules[J]. Chinese Journal of Chemical Physics .|