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Novel 2-(R-phenyl)amino-3-(2-methylpropenyl)-[1,4]-naphthoquinones: synthesis, ...
Casellato,Annelise; Neves,Amanda P.; Carneiro,J. Walkimar de M.; Vargas,Maria D.; Visentin,Lorenzo do C.; Magalhães,Alviclér; Câmara,Celso A.Novel 2-(R-phenyl)amino-3-(2-methyl-propenyl)-[1,4]-naphthoquinones (R = H, 4-OMe, 4-Ferrocenyl, 4-Me, 3-Me, 4-I, 3-I, 4-CN, 3-CN, 4-NO2 and 3-NO2) derived from nor-lapachol [2-hydroxy-3-(2-methylpropenyl)-1,4-naphthoquinone] were obtained in good yields. Their structures were proposed on the basis of a single crystal X-ray diffraction study (R = OMe, 2b), ¹H and 13C NMR studies and calculations using the B3LYP...
Theoretical studies of the tautomerism in 3-(2-R-Phenylhydrazono)-naphthalene- ...
Francisco,Acácio I.; Vargas,Maria D.; Fragoso,Thaís P.; Carneiro,J. Walkimar de M.; Casellato,Annelise; Silva,Fernando de C. da; Ferreira,Vitor F.DFT calculations using the B3LYP and PBE1PBE functionals with the standard 6-31G(d) and 6-311+G(2d,p) basis sets were carried out for the 3-(2-phenylhydrazone)-naphthalene-1,2,4-trione system in solution (dmso) and in the gas phase, and showed the keto-hydrazone forms (rotamers Ia and Ib) to be more stable than the enol-azo forms (rotamers IIa and IIb, by about 14 kcal mol-1) and III (by approximately 6 kcal mo...