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Quantum chemical definition and calculation of oxidation number |
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| Authors: | Chang-Guo Zhan Fang Zheng Guang-Xian Xu |
| Institution: | a Department of Chemistry, Central China Normal University, Wuhan 430070, People's Republic of China b Department of Chemistry, Faculty of Science and Technology, Keio University, 3-14-1 Hiyoshi, Kohokuku, Yokohama 223, Japan c Department of Chemistry, Peking University, Beijing 100871, People's Republic of China |
| Abstract: | 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. |
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