|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 .|
Theoretical study was carried out with OX2 (X = Halogen) molecules and calculation results showed that delocalized π36 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 π36 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.