Abstract
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.
Original language | English |
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Pages (from-to) | 819-825 |
Number of pages | 7 |
Journal | Heterocycles |
Volume | 74 |
Issue number | C |
Publication status | Published - 2007 Dec 31 |
ASJC Scopus subject areas
- Analytical Chemistry
- Pharmacology
- Organic Chemistry