Chem. J. Chinese Universities ›› 2009, Vol. 30 ›› Issue (8): 1600.

• Articles • Previous Articles     Next Articles

Graphical Representation of Molecular Charge Distribution in ABEEM Model

YANG Zhong-Zhi1,2*, LI Yang2, GONG Li-Dong1, ZHAO Dong-Xia1   

  1. 1. School of Chemistry and Chemical Engineering,
    2. School of Physics and Electronic Technique, Liaoning Normal University, Dalian 116029, China
  • Received:2008-05-16 Online:2009-08-10 Published:2009-08-10
  • Contact: YANG Zhong-Zhi. E-mail: zzyang@lnnu.edu.cn
  • Supported by:

    国家自然科学基金(批准号: 20633050, 20703022)资助.

Abstract:

The charge distribution calculated by the Atom-bond electronegativity equalization method σ-π model(ABEEM σ-π) which is based on the density functional theory and electronegativity equalization me-thod, especially the charge distribution of bond charge and lone-pair electron, is programmed for graphical representation with the Matlab software. This can provide a clear and vivid knowledge for molecular charge distribution. The adenine, deoxyadensine monophosphate, and the Markov electrophilic addition reaction of propylene and HCl, are taken as examples to show the graphical representations of the charge distributions.

Key words: Charge distribution; Atom-bond electronegativity equalization method(ABEEM); Graphical representation; Matlab software

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