Abstract
OX2 (X=halogen) molecules was studied theoretically. Calculation results show that delocalized π36 bonds exist in their electronic structures and O atoms adopt the sp2 type of hybridization, which violates the prediction of the valence shell electron pair repulsion theory of sp3 type. Delocalization stabilization energy is proposed to measure the contribution of delocalized π36 bond to energy decrease and proves to bring extra-stability to the molecule. These phenomena can be summarized as a kind of coordinating effect.
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