Theoretical studies of 5-exo selective intramolecular cyclization of o-alkynylbenzoic acid catalyzed by organic base

Masahiro Terada, Chikashi Kanazawa, Masahiro Yamanaka

研究成果: Article査読

17 被引用数 (Scopus)

抄録

Theoretical studies of the organic base-catalyzed 5-exo intramolecular cyclization of o-alkynylbenzoic acid were documented. The acidic fragment participating in the transition states was shown to reduce the activation energy significantly on the basis of hybrid DFT (BHandHLYP) calculation of 5-exo and 6-endo transition states. Furthermore, preference for the 5-exo cyclization mode was rationalized by natural population analysis of optimized structures of the transition states and the reactants.

本文言語English
ページ(範囲)819-825
ページ数7
ジャーナルHeterocycles
74
C
出版ステータスPublished - 2007 12 31

ASJC Scopus subject areas

  • Analytical Chemistry
  • Pharmacology
  • Organic Chemistry

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