Crystal structure and theoretical studies of the keto-enol isomerism of N,N′-bis(salicylidene)-o-phenylenediamine (salophen). Mota, V., Z., de Carvalho, G., S., Corbi, P., P., Bergamini, F., R., Formiga, A., L., Diniz, R., Freitas, M., C., da Silva, A., D., & Cuin, A. Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy, 99:110-115, 2012. ![Crystal structure and theoretical studies of the keto-enol isomerism of N,N′-bis(salicylidene)-o-phenylenediamine (salophen) [link]](https://bibbase.org/img/filetypes/link.svg "link")
Website doi abstract bibtex 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.
@article{
title = {Crystal structure and theoretical studies of the keto-enol isomerism of N,N′-bis(salicylidene)-o-phenylenediamine (salophen)},
type = {article},
year = {2012},
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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.},
bibtype = {article},
author = {Mota, Vinicius Z. and de Carvalho, Gustavo S.G. and Corbi, Pedro P. and Bergamini, Fernando R.G. and Formiga, André L.B. and Diniz, Renata and Freitas, Maria C.R. and da Silva, Adilson D. and Cuin, Alexandre},
doi = {10.1016/j.saa.2012.09.002},
journal = {Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy}
}
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