Solution-phase energy profiles for trigonal bipyramidal species postulated as intermediates for the hydrolysis of methyl ethylene phosphate

T. Uchimaru, S. Kawahara, S. Tsuzuki, K. Matsumura, K. Taira

研究成果: Article査読

4 被引用数 (Scopus)

抄録

We present results of solution-phase ab initio and DFT investigations on the trigonal bipyramidal (TBP) intermediates postulated for the hydrolysis of methyl ethylene phosphate (MEP). A key intermediate for the hydrolysis would not be a TBP species with the hydroxyl group axial, but would be a TBP intermediate with the hydroxyl group equatorial. Considering the reaction pathways through this intermediate, not only exclusive ring opening in the dilute alkaline hydrolysis of MEP but also significant amount of exocyclic cleavage in the strong alkali can be rationalized. This interpretation is in accord with the mechanisms proposed by Lim et al. and by Lonnberg et al.

本文言語English
ページ(範囲)215-221
ページ数7
ジャーナルJournal of Molecular Structure: THEOCHEM
469
1-3
DOI
出版ステータスPublished - 1999 9 1
外部発表はい

ASJC Scopus subject areas

  • 生化学
  • 凝縮系物理学
  • 物理化学および理論化学

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