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The structure of N-benzylazoles from pyrrole to carbazole: Geometries and energies

AuthorsSanz, Dionisia; Claramunt, Rosa M.; Roussel, Christian; Alkorta, Ibon ; Elguero, José
KeywordsDFT calculations
X-Ray geometries
Issue Date2018
PublisherNational Academy of Chemistry and Biology (India)
CitationIndian Journal of Heterocyclic Chemistry 28: 1-10 (2018)
AbstractThe complete series of 18 parents N-benzylazoles (10 azoles and 8 benzazoles) have been calculated at the B3LYP/6-311++G(d,p) level. The geometries have been compared with the X-ray structures reported in the literature for six derivatives (1H-imidazole, 1H-1,2,3-triazole, 1H-1,2,3,4-tetrazole, 1H-benzimidazole, 1H-benzotriazole, and 9H-carbazole). Only one minimum has been found for the 18 molecules, but several transition states connecting them have been located. The calculated geometries agree well with those reported by X-ray crystallography.
Identifiersissn: 0971-1627
Appears in Collections:(IQM) Artículos
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