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. 相似文献
The cover picture shows that sequential 1,1‐dihydrosilylation of terminal aliphatic alkynes with primary silanes enabled by one earth‐abundant cobalt catalyst has been developed. This protocol is operationally simple using readily available aliphatic alkynes, including simple acetylene and complex drug derivative, for efficient access to valuable gem‐bis(dihydrosilyl)alkanes in highly regioselective and atom‐economic manners. Corresponding asymmetric transformations are achieved with excellent enantioselectivities. More details are discussed in the article by Lu et al. on page 457–461.
In this paper, the bond strengths, defined by Pauling, for a series of molecules in the type of MLk have been calculated by using the generalized method obtained from the maximum overlap method in a preceding paper and by using Pauling's pair–defect–sum approximation. A number of geometrical bonding situations are investigated. It is demonstrated why a previous study purporting to use of Pauling's criterion of bond strength to find that the axial bonds in trigonal bipyramidal ML5 are stronger than the equatorial bonds is incorrect. The results obtained from the two methods approach each other and are in good agreement with the experimental bond lengths, which show that Pauling's criterion is viable and that the pair–defect–sum approximation is indeed an excellent one that agrees with the maximum overlap method. 相似文献