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  • The qualitative molecular orbital approach based on orbital interactions was used to explore the nature of bonding in cyclic fluorophosphazenes (F2PN)n, where n is 2-6. Besides the classical skeleton of sigma-bonds, only two, one radial and one axial, 2n-center two-electron pi-bonds significantly participate in the extra stabilization of the (PN)n ring. The pi-radial interaction is more effective and comparable by size with the sigma ones. Additional slight stabilization of a (PN)n ring is achieved by nonbonding pi-radial and pi-axial molecular orbitals (MOs) which are mainly localized on nitrogen atoms. The orbital interactions have a hyperconjugation character. The bonding energy decomposition analysis showed that the cyclic interactions are about half covalent and half electrostatic. The covalent bonding is dominated by radial interactions. The aromaticity concept is not appropriate for description of bonding in cyclophosphazenes.
  • The qualitative molecular orbital approach based on orbital interactions was used to explore the nature of bonding in cyclic fluorophosphazenes (F2PN)n, where n is 2-6. Besides the classical skeleton of sigma-bonds, only two, one radial and one axial, 2n-center two-electron pi-bonds significantly participate in the extra stabilization of the (PN)n ring. The pi-radial interaction is more effective and comparable by size with the sigma ones. Additional slight stabilization of a (PN)n ring is achieved by nonbonding pi-radial and pi-axial molecular orbitals (MOs) which are mainly localized on nitrogen atoms. The orbital interactions have a hyperconjugation character. The bonding energy decomposition analysis showed that the cyclic interactions are about half covalent and half electrostatic. The covalent bonding is dominated by radial interactions. The aromaticity concept is not appropriate for description of bonding in cyclophosphazenes. (en)
Title
  • Bonding and aromaticity of cyclic phosphazenes viewed as interaction of Dnh fragments
  • Bonding and aromaticity of cyclic phosphazenes viewed as interaction of Dnh fragments (en)
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  • Bonding and aromaticity of cyclic phosphazenes viewed as interaction of Dnh fragments
  • Bonding and aromaticity of cyclic phosphazenes viewed as interaction of Dnh fragments (en)
skos:notation
  • RIV/00216224:14310/07:00032396!RIV11-MSM-14310___
http://linked.open...avai/riv/aktivita
http://linked.open...avai/riv/aktivity
  • V
http://linked.open...iv/cisloPeriodika
  • 1-3
http://linked.open...vai/riv/dodaniDat
http://linked.open...aciTvurceVysledku
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http://linked.open...iv/duvernostUdaju
http://linked.open...titaPredkladatele
http://linked.open...dnocenehoVysledku
  • 412125
http://linked.open...ai/riv/idVysledku
  • RIV/00216224:14310/07:00032396
http://linked.open...riv/jazykVysledku
http://linked.open.../riv/klicovaSlova
  • Cyclic phosphazenes; Aromaticity; Orbital interactions; Potential energy surface (en)
http://linked.open.../riv/klicoveSlovo
http://linked.open...odStatuVydavatele
  • CZ - Česká republika
http://linked.open...ontrolniKodProRIV
  • [7A00B424AE50]
http://linked.open...i/riv/nazevZdroje
  • Journal of Molecular Structure (Theochem)
http://linked.open...in/vavai/riv/obor
http://linked.open...ichTvurcuVysledku
http://linked.open...cetTvurcuVysledku
http://linked.open...UplatneniVysledku
http://linked.open...v/svazekPeriodika
  • 820
http://linked.open...iv/tvurceVysledku
  • Holub, Petr
  • Kubáček, Pavel
  • Kapička, Libor
http://linked.open...ain/vavai/riv/wos
  • 000250354000022
issn
  • 0166-1280
number of pages
http://localhost/t...ganizacniJednotka
  • 14310
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