2007年
Theoretical studies of 5-exo selective intramolecular cyclization of O-alkynylbenzoic acid catalyzed by organic base
HETEROCYCLES
- ,
- ,
- 巻
- 74
- 号
- 開始ページ
- 819
- 終了ページ
- 825
- 記述言語
- 英語
- 掲載種別
- 研究論文(学術雑誌)
- DOI
- 10.3987/COM-07-S(W)73
- 出版者・発行元
- PERGAMON-ELSEVIER SCIENCE LTD
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.
- リンク情報
- ID情報
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- DOI : 10.3987/COM-07-S(W)73
- ISSN : 0385-5414
- Web of Science ID : WOS:000253564900071