Browsing by Subject "DFT"
Now showing items 1-6 of 6
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Estudo computacional sobre complexos metálicos de NiII, PdII e PtII com ligantes aciltioureias
(Universidade Federal de São Paulo, 2021-07-08)As propriedades eletrônicas e estruturais dos complexos de fórmula geral [MLn(dppe)]BF4, em que M = NiII, PdII ou PtII, Ln= N, N’-dimetil-N-benzoil-tioureia ou N, N’-dimetil-N-tiofenil-tioureia e dppe = 1,2-bis(difenilfo ...
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Estudo teórico sobre a conversão de aminas a nitrocompostos mediada por perácidos
(Universidade Federal de São Paulo, 2021-12-15)Neste estudo investigou-se, via métodos químico-computacionais, o mecanismo molecular da oxidação, por perácidos, de aminas primárias aos correspondentes nitrocompostos. Os cálculos foram feitos em nível DFT/M06-2X e os ...
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Plakilactone J: Structure and absolute configuration
(Elsevier, 2022-11-12)The chemical investigation of the Brazilian marine sponge Plakortis angulospiculatus led to the isolation of the new peroxide-derived polyketide plakilactone J (1). The structure of (-)-1 was established by means of HRMS ...
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Raman spectra of polymer electrolytes based on poly(ethylene glycol) dimethyl ether, lithium perchlorate, and the ionic liquid 1-butyl-3-methylimidazolium hexafluorophosphate
(Elsevier B.V., 2010-11-18)Raman spectra of polymer electrolytes based on poly(ethylene glycol) dimethyl ether (PEGdME) with LiClO(4), PEGdME/LiClO(4), and the ionic liquid 1-butyl-3-methylimidazolium hexafluorophosphate, PEGdME/[bmim]PF(6), are ...
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Síntese e caracterização espectroscópica de compostos de coordenação contendo o ligante dipirido [3,2-f: 2,3-h] quinoxalina 2,3 ditetrazol
(Universidade Federal de São Paulo, 2016-12-19)The work had two main lines: an experimental and a computacional one. The experimental work comprehended: synthesis of the liganddipirido [3,2-f: 2?,3?-h] quinoxalina ? 2,3 ditetrazol(dpq-dTzol), synthesis of coordination ...
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Sulfonamide-metal complexes endowed with potent anti-Trypanosoma cruzi activity
(Informa Healthcare, 2014-04-01)In this article, we describe that mononuclear complexes composed of (5-chloro-2-hydroxybenzylidene) aminobenzenesulfonamides (L1-3) of general formula (L-2(M)2H(2)O, where M is Co, Cu, Zn, Ni or Mn) reduced epimastigote ...
