The electric dipole polarity of the ground and low-lying metastable excited states of NF

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Abstract

NF (nitrogen monofluoride, fluoroimidogen) is isoelectronic with O2, and, like O2, it has a triplet configuration in the ground state, with two low-lying metastable singlet excited states. The dipole moment of the a 1Δ excited state was measured in 1973 to be 0.37 ± 0.06 D; at the time its polarity was assumed to be normal (i.e., with the negative charge on the fluorine). However, high-level electronic structure calculations, which reproduce with high accuracy the known spectroscopic constants of the ground and excited states of NF, predict a dipole moment of -0.388 D for a 1Δ NF, indicating that, despite the electronegativities, this molecule carries a positive charge on fluorine. The other singlet state is predicted to have an even larger negative dipole moment; the ground-state triplet should have a very small positive moment. Singlet NF resembles in this respect CO and BF, from the N2 isoelectronic series, both of which also have negative dipole moments.

Original languageEnglish (US)
Pages (from-to)366-367
Number of pages2
JournalJournal of the American Chemical Society
Volume124
Issue number3
DOIs
Publication statusPublished - Jan 23 2002

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ASJC Scopus subject areas

  • Catalysis
  • Chemistry(all)
  • Biochemistry
  • Colloid and Surface Chemistry

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