Spin-philicity and spin-donicity of simple nitrenes and phosphinidenes

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Abstract

Spin indices of some simple nitrenes (R-N) and phosphinidenes (R-P), in both lowest-lying singlet and triplet states, have been evaluated using density functional computations at the B3LYP/6-311+G(d,p) level. Relatively good correlations between the spin hardness, spin-philicity and spin-donicity, and the vertical singlet-triplet energy gaps have been established. A comparison with spin indices of related reactive intermediates such as carbenes, silylenes and germylenes allows their similarities and differences to be emphasized.

Original languageEnglish
Pages (from-to)337-341
Number of pages5
JournalChemical Physics Letters
Volume401
Issue number4-6
DOIs
Publication statusPublished - Jan 11 2005

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ASJC Scopus subject areas

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

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