Quantum chemical definition and calculation of oxidation number

Chang Guo Zhan, Fang Zheng, Guang Xian Xu

Research output: Contribution to journalArticlepeer-review

2 Scopus citations


A new quantum chemical definition of oxidation number is proposed, in the present paper, as a direct generalization of the corresponding classical definition. According to the proposed general definition, the oxidation number can be calculated by use of molecular orbital data and a population analysis method or by use of other quantum chemical methods. For the practical calculation, we present a corresponding concrete calculation procedure within the framework of the maximum overlap population principle, which is very simple and very easy to use. The calculated numerical results are, on the whole, in good agreement with chemists' intuitive concepts of chemical bonding.

Original languageEnglish
Pages (from-to)309-314
Number of pages6
JournalJournal of Molecular Structure: THEOCHEM
Issue number3
StatePublished - Jun 20 1994

Bibliographical note

Funding Information:
This project was supported by the Excellent University Teacher’s Foundation of the State Education Commission and National Natural ScienceF oundation of China. One of the authors (C.G.Z.) wishest o thankt heM inistry of Education, Sciencea nd Culture of Japan for providing financial supportf or his visit to Japan. He wishesa lso to expressh is sinceret hankst o ProfessorS . Iwata in Keio University,P rofessorT . Osamurai n Rikkyo University and all of the members of Iwata Laboratory of Reio Universityf or their kind help.

ASJC Scopus subject areas

  • Biochemistry
  • Condensed Matter Physics
  • Physical and Theoretical Chemistry


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