Structure, bonding, and internal rotation in H3PO, H2POH, and HFPOH

Michael W. Schmidt, Satoshi Yabushita, Mark S. Gordon

研究成果: Article

77 引用 (Scopus)

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The fundamental nature of the PO bond is reexamined by using ab initio (3-21G* and 6-31G*) wave functions and energy-localized orbitals. The bond is best described as a dative single bond augmented by π back-donation from the oxygen lone pairs. The isomerization pathway from H3PO to H2POH is followed by using the intrinsic reaction coordinate and localized orbitals. The latter, more stable, isomer has two forms, cis and trans, which are nearly equal in energy. The internal rotation barriers in this molecule and in HFPOH are examined with a Fourier analysis and compared with their nitrogen analogues. The major differences between the potential curves in phosphorus and nitrogen species are attributed to different dipole-dipole (DD) interactions between the HYX and OH moieties.

元の言語English
ページ(範囲)382-389
ページ数8
ジャーナルJournal of Physical Chemistry
88
発行部数3
出版物ステータスPublished - 1984 12 1
外部発表Yes

ASJC Scopus subject areas

  • Engineering(all)
  • Physical and Theoretical Chemistry

フィンガープリント Structure, bonding, and internal rotation in H<sub>3</sub>PO, H<sub>2</sub>POH, and HFPOH' の研究トピックを掘り下げます。これらはともに一意のフィンガープリントを構成します。

  • これを引用

    Schmidt, M. W., Yabushita, S., & Gordon, M. S. (1984). Structure, bonding, and internal rotation in H3PO, H2POH, and HFPOH. Journal of Physical Chemistry, 88(3), 382-389.