Delocalized <inline-formula><tex-math id="M1">\begin{document}$\pi_3^6$\end{document}</tex-math></inline-formula> Bond in OX<inline-formula><tex-math id="M2">\begin{document}$_2$\end{document}</tex-math></inline-formula> (X=Halogen) Molecules期刊界 All Journals 搜尽天下杂志传播学术成果专业期刊搜索期刊信息化学术搜索

Delocalized \begin{document}$\pi_3^6$\end{document} Bond in OX\begin{document}$_2$\end{document} (X=Halogen) Molecules

Authors:	Yi-han Tang Pu Yang Meng-yuan Chen Yu-ru Wang Jia-xin Wang Jia-wei Xu

Affiliation:	a.School of Petrochemical Engineering, Changzhou University, Changzhou 213164, Chinab.Jiangsu Key Laboratory of New Power Batteries, Jiangsu Collaborative Innovation Center of Biomedical Functional Materials, School of Chemistry and Materials Science, Nanjing Normal University, Nanjing 210023, Chinac.Jiangsu Key Laboratory of Numerical Simulation of Large Scale Complex System, Nanjing Normal University, Nanjing 210023, China

Abstract:	OX\begin{document}$_2$\end{document} (X=halogen) molecules was studied theoretically. Calculation results show that delocalized \begin{document}$\pi_3^6$\end{document} bonds exist in their electronic structures and O atoms adopt the sp\begin{document}$^2$\end{document} type of hybridization, which violates the prediction of the valence shell electron pair repulsion theory of sp\begin{document}$^3$\end{document} type. Delocalization stabilization energy is proposed to measure the contribution of delocalized \begin{document}$\pi_3^6$\end{document} bond to energy decrease and proves to bring extra-stability to the molecule. These phenomena can be summarized as a kind of coordinating effect.

Keywords:	Theoretical and computational chemistry Valence shell electron pair repulsion theory \begin{document}$\pi$\end{document} bond" target="_blank">Delocalized \begin{document}$\pi$\end{document} bond Delocalization stabilization energy Dihalogen monoxide

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