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- Title
Computational Studies on Intramolecular Cycloadditions of Azidoenynes and Azidobutenenitriles to Give 6 H-Pyrrolo[1,2- c][1,2,3]triazoles and 5 H-Pyrrolo[1,2- d]tetrazoles.
- Authors
Audran, Gérard; Brémond, Paul; El Abed, Douniazad; Marque, Sylvain R. A.; Siri, Didier; Santelli, Maurice
- Abstract
Energetics of intramolecular cycloadditions of azidoenynes and azidobutenenitriles to give 6 H-pyrrolo[1,2- c][1,2,3]triazoles and 5 H-pyrrolo[1,2- d]tetrazoles have been calculated at the B3LYP/6.311++G(3df,3pd) level of theory in ideal gas and in H2O as solvent. Stabilities of the corresponding anions, tautomers, and isomers are discussed. Transition states of the cyclization of parent compounds are determined at the same level of theory.
- Subjects
AZOLES; RING formation (Chemistry); TETRAZOLES; THIAZOLES; CHEMICAL reactions; CHEMICAL research
- Publication
Helvetica Chimica Acta, 2015, Vol 98, Issue 7, p1018
- ISSN
0018-019X
- Publication type
Article
- DOI
10.1002/hlca.201500003