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|Type:||Artigo de periódico|
|Title:||Crystal Structure And Theoretical Studies Of The Keto-enol Isomerism Of N,n′-bis(salicylidene)-o-phenylenediamine (salophen)|
De Carvalho G.S.G.
Da Silva A.D.
|Abstract:||The Schiff base N,N′-bis(salicylidene)-o-phenylenediamine (salophen) was prepared by the condensation of salicylaldehyde with o-phenylenediamine in ethanol solution. The compound was characterized by elemental analysis, infrared (IR), 1H, 13C and 1H15N HMBC nuclear magnetic resonance (NMR) spectroscopic measurements, and also by X-ray diffraction. The tautomerism of salophen was also studied by calculations using density functional theory (DFT). Two of the three tautomers were shown to coexist. A comparison of the DFT data of the three tautomers has shown that the most stable one is salophen 1, which is in accordance with experimental X-ray crystallographic data. © 2012 Published by Elsevier B.V.|
|Appears in Collections:||Unicamp - Artigos e Outros Documentos|
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