Abstract
Molecular orbital calculations by the MNDO method are reported for some allotropes, hydrides, and oxides of phosphorus. The aim of the study is to test further the ability of MNDO to reproduce the energetics of PP, PH, and PO bonds, and to apply MNDO to interesting problems in the chemistry of such systems. Different isomers of P4, P6, and P8 are considered, as well as ions of P3, P5, and P7. The method is found to overestimate strain energy in three-membered rings, and to underestimate the strength of three-electron PP bonds. The strength of PO π bonds apparently also is overestimated. Possible isomers of P2O2 and P2O3 are discussed.
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