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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 .
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 .

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
  • 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.
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通讯作者: 陈斌, bchen63@163.com
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    沈阳化工大学材料科学与工程学院 沈阳 110142

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Seeing Delocalized π36 Bond in OX2 (X = Halogen) Molecules

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.

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 .
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 .

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