6 documents found, page 1 of 1
Estudo teórico de complexos binucleares de manganês(II) com o ligante 2-hidroxi...
Silva,Everton T. da; Casellato,Annelise; Machado,Sérgio de P.This work applies the Density Functional Theory (DFT) to study binuclear complexes of Mn2+ with the ligand 2-hydroxibenzilglycine and its substituted derivatives. The results showed the isomer 2 with multiplicity 11-ete as the most stable between all the structures and multiplicities obtained. Then, the most stable complex with the -OCH3, -Br, -Cl and -NO2 substituents were analyzed. Finally, the absolute hardn...
Estudo espectroscópico de compósito obtido da reação no estado sólido entre um ...
Rezende,Edivaltris I. P. De; Mangrich,Antonio S.; Mangoni,Ana P.; Scarpellini,Marciela; Casellato,Annelise; Fernández,Tatiana L.The use of probes, such as paramagnetic species diluted in diamagnetic materials in EPR spectroscopy, and mathematical tools such, as the Kubelka-Munk function in DRUV-VIS spectroscopy are strategies in the analysis of complex mixtures of solid materials. The results obtained here show that the solid state reaction between the complex, [VO(acac)(BMIMAPY)] [ClO4], BMIMAPY = [(bis(1-methylimidazole-2-yl)methyl)(2...
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...
Binuclear CuII complexes as catalysts for hydrocarbon and catechol oxidation re...
Martins,Luciana R.; Souza,Elizabeth T.; Fernandez,Tatiana L.; Souza,Bernardo de; Rachinski,Sílvio; Pinheiro,Carlos B.; Faria,Roberto B.The tridentate ligands HL1, [(2-hydroxybenzyl)(2-(imidazol-2-yl)ethyl)]amine, and HL2, [(2-hydroxybenzyl)(2-(pyridil-2-yl)ethyl]amine, were used to synthesize binuclear CuII complexes, [Cu2(L1)2]Cl22H2O, complex 1, and [Cu2(L2)2](ClO4)21.5H2O, complex 2, in order to obtain catalysts for oxidative processes. Both complexes were characterized by elemental analysis, IR, UV-Vis and EPR spectroscopies. In addition...
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...
EPR and semi-empirical studies as tools to assign the geometric structures of F...
Scarpellini,Marciela; Casellato,Annelise; Bortoluzzi,Adailton J.; Vencato,Ivo; Mangrich,Antonio S.; Neves,Ademir; Machado,Sérgio P.The reaction of Fe(ClO4)3.nH2O with N,N'-bis[(2-hydroxybenzyl)-N,N' -bis(1-methylimidazole-2-yl-methyl)]ethylenediamine (H2bbimen) affords two geometric isomers, A and B, of the complex cation [Fe(bbimen)]+, which were fully characterized by IR and UV-visible spectroscopies, ESI mass spectrometry, molar conductivity measurements, cyclic voltammetry, spectroelectrochemistry and EPR spectroscopy. The geometry of ...