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- W2015165071 abstract "Abstract Bonding in tetraphosphabicyclo[3.3.0]octa-1,4-diene-1,4-diolate dilithium is investigated by means of ab initio calculations at the RHF level. A population analysis of the resulting wavefunction in terms of the natural bond populations indicates that 1. (a) the d-orbital population at phosphorus does not play a dominant role in the determination of bonding in the bicyclic system and 2. (b) there is a transfer of charge density from the bridgehead atoms to the oxygen atoms. This causes a shortening of the central PP bond and can be rationalized qualitatively within the model of Dewar-Chatt-Duncanson." @default.
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- W2015165071 date "1995-03-01" @default.
- W2015165071 modified "2023-09-27" @default.
- W2015165071 title "On bonding in the tetraphosphabicyclo[3.3.0]octa-1,4-diene-1,4-diolate dilithium structure" @default.
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- W2015165071 doi "https://doi.org/10.1016/0166-1280(94)03946-i" @default.
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