TY - JOUR AU - Lemi Türker PY - 2020/09/11 Y2 - 2024/03/28 TI - Tautomerism in Fuscin - A DFT Treatment JF - Earthline Journal of Chemical Sciences JA - EJCS VL - 4 IS - 2 SE - Articles DO - 10.34198/ejcs.4220.243259 UR - https://earthlinepublishers.com/index.php/ejcs/article/view/232 AB - 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. ER -