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

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

研究成果: Article査読

78 被引用数 (Scopus)

抄録

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.

本文言語English
ページ(範囲)382-389
ページ数8
ジャーナルJournal of Physical Chemistry
88
3
出版ステータスPublished - 1984 12月 1
外部発表はい

ASJC Scopus subject areas

  • 工学(全般)
  • 物理化学および理論化学

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