Computational Studies on Intramolecular Cycloadditions of Azidoenynes and Azidobutenenitriles to Give 6H‐Pyrrolo[1, 2‐c][1, 2, 3]triazoles and 5H‐Pyrrolo[1, 2‐d]tetrazoles. Issue 7 (July 2015)

• Record Type: Journal Article
• Authors: Audran, Gérard; Brémond, Paul; El Abed, Douniazad; Marque, Sylvain R. A.; Siri, Didier; Santelli, Maurice
• Is Part Of: Helvetica chimica acta. Volume 98:Issue 7(2015:Jul.)
• Page Start: 1018
• Page End: 1027
• Publication Date: 2015-07
• Subjects: Chemistry -- Periodicals; Chemistry, Analytical -- periodicals; Chimie -- Périodiques; 540
• DOI: 10.1002/hlca.201500003
• Languages: English
• ISSNs: 0018-019X

Abstract

<abstract abstract-type="main" xml:lang="en"> <title>Abstract</title> <p>Energetics of intramolecular cycloadditions of azidoenynes and azidobutenenitriles to give 6<italic>H</italic>‐pyrrolo[1, 2‐<italic>c</italic>][1, 2, 3]triazoles and 5<italic>H</italic>‐pyrrolo[1, 2‐<italic>d</italic>]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.</p> </abstract>