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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)
Author: Mota V.Z.
De Carvalho G.S.G.
Corbi P.P.
Bergamini F.R.G.
Formiga A.L.B.
Diniz R.
Freitas M.C.R.
Da Silva A.D.
Cuin A.
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.
Rights: fechado
Identifier DOI: 10.1016/j.saa.2012.09.002
Date Issue: 2012
Appears in Collections:Unicamp - Artigos e Outros Documentos

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