Chem. J. Chinese Universities ›› 1986, Vol. 7 ›› Issue (10): 937.

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Separation of π-System in SCF-MO Methods

Chen Zhixing   

  1. Department of Chemistry, Zhongshan University, Guangzhou
  • Received:1985-05-10 Online:1986-10-24 Published:1986-10-24

Abstract: The principles of the separation ofπ-system in SCFMOmethods arc described.The π-resonance integral contribution to energy is proposed as a measure of π-bonding.It is indicated by the π-rcsonance integral contributions and other data of π-system that the C-Cbond in ethane is not a pure single bond but has a small amount of π-bonding The data showing the resemblance of ethane and propylene to butadiene are presented.The details of the algorithm for separating π-system arc presented.

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