Tautomerism in Fuscin - A DFT Treatment
Open Access
- 11 September 2020
- journal article
- Published by Earthline Publishers in Earthline Journal of Chemical Sciences
- Vol. 4 (2), 243-259
- https://doi.org/10.34198/ejcs.4220.243259
Abstract
Fuscin, a natural product having various functionalities, may exhibit 1,3- and 1,5-proton tautomerism, as well as valence tautomerism via its 1,5-proton tautomer. All those possible forms are investigated within the realm of density functional theory with the constraints of B3LYP/6-311+G(d,p) level. NICS(0) calculation has been performed for the valence tautomer which possesses a benzenoid ring. The tautomers are found to be stable structures but the valence tautomer is the least likely one. Some QSAR, quantum chemical and spectral properties are obtained and discussed.Keywords
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