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Spin-coupled description of fluorocyclophosphazenes (NPF2)(3), (NPF2)(4), (NPF2)(5)

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JournalJOURNAL OF THE CHEMICAL SOCIETY-FARADAY TRANSACTIONS
DatePublished - 7 Jun 1998
Issue number11
Volume94
Number of pages5
Pages (from-to)1541-1545
Original languageEnglish

Abstract

Modern valence bond theory, in its spin-coupled form, is used to investigate the bonding in fluorocyclophosphazenes. We find that the spin-coupled orbitals for the 'out-of-plane' pi system split into two sets. One of these consists of slightly deformed pr functions that are fairly tightly localised on N atoms. The other set consists of functions that are also associated with individual N atoms but which also show significant delocalisation onto the neighbouring P atoms. The pairs associated with a given N atom are predominantly singlet coupled. It is found that the d basis functions used here for phosphorus play only a minor role, as polarisation functions. The same is true for the d functions on nitrogen. The spin-coupled description of the bonding, which is intermediate between the simplistic zwitterionic and covalent models, may be envisaged as a sequence of highly polarised Ndelta--Pdelta+ bonds.

    Research areas

  • MAIN GROUP ELEMENTS, D-ORBITAL PARTICIPATION, ELECTRONIC-STRUCTURE, VALENCE BONDS, MOLECULES, PHOSPHORUS, PHOSPHAZENE, CHEMISTRY, STABILITY, POLYMERS

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