Document Detail

Crystal structure and theoretical studies of the keto-enol isomerism of N,N'-bis(salicylidene)-o-phenylenediamine (salophen).
MedLine Citation:
PMID:  23063852     Owner:  NLM     Status:  Publisher    
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), (1)H, (13)C and (1)H(15)N 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.
Vinicius Z Mota; Gustavo S G de Carvalho; Pedro P Corbi; Fernando R G Bergamini; André L B Formiga; Renata Diniz; Maria C R Freitas; Adilson D da Silva; Alexandre Cuin
Publication Detail:
Type:  JOURNAL ARTICLE     Date:  2012-9-21
Journal Detail:
Title:  Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy     Volume:  99C     ISSN:  1873-3557     ISO Abbreviation:  Spectrochim Acta A Mol Biomol Spectrosc     Publication Date:  2012 Sep 
Date Detail:
Created Date:  2012-10-15     Completed Date:  -     Revised Date:  -    
Medline Journal Info:
Nlm Unique ID:  9602533     Medline TA:  Spectrochim Acta A Mol Biomol Spectrosc     Country:  -    
Other Details:
Languages:  ENG     Pagination:  110-115     Citation Subset:  -    
Copyright Information:
Copyright © 2012 Elsevier B.V. All rights reserved.
Chemistry Department, Exact Sciences Institute, 36036-330 Juiz de Fora, MG, Brazil.
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