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2006•Journal of Shijiazhuang UniversityRequires access

The Effect of Delocalization π Bond on the Stability of Chemical Bond

Zhu Yun-yun

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Abstract

The molecular structures of C2H5Cl,C2H3Cl,C2HCl,C4H5Cl,C6H5Cl,and C8H7Cl are optimized by the ab initio methods with 6-311+G** basis set.The bond length,wiberg bond order and the electron density of C-Cl in every molecular are compared.The result shows the relationship of the delocalization of the π bonds with the bond length,wiberg bond order and the electron density of C-Cl in every molecular.

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What this paper is about

The molecular structures of C2H5Cl,C2H3Cl,C2HCl,C4H5Cl,C6H5Cl,and C8H7Cl are optimized by the ab initio methods with 6-311+G** basis set.The bond length,wiberg bond order and the electron density of C-Cl in every molecular are compared.The result shows the relationship of the delocalization of the π bonds with the bond length,wiberg bond order and the electron density of C-Cl in every molecular.

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Available abstract

The molecular structures of C2H5Cl,C2H3Cl,C2HCl,C4H5Cl,C6H5Cl,and C8H7Cl are optimized by the ab initio methods with 6-311+G** basis set.The bond length,wiberg bond order and the electron density of C-Cl in every molecular are compared.The result shows the relationship of the delocalization of the π bonds with the bond length,wiberg bond order and the electron density of C-Cl in every molecular.

Key concepts: Sextuple bond, Bond order, Delocalized electron, Bent bond, Bond length, Three-center two-electron bond, Single bond, Chemical bond

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