New V^IVO-complexes for oxidative desulfurization of refractory sulfur compounds in fuel: synthesis, structure, reactivity trend and mechanistic studies

Abstract

A series of oxidovanadium(iv) complexes based on 2-(2′-hydroxyphenyl)imidazole (HPIMH), with substituent groups of different electronegativities on the phenolic para position (HPIMX; X = –H, –Br, –OMe and –NO2), were synthesized and characterized.

Synthesis, crystal structures and DFT studies of Co(ii) and Zn(ii) coordination polymers of terephthalate and 4,4′-trimethylenedipyridyl ligands for removal of dibenzothiophene from a model fuel oil

“…41 A geometry index ( τ 5 = −0.01667 α + 0.01667 β , where α and β are the two highest valence angles and β > α ) with a value of 0.78 was observed, the coordination center is considered a slightly distorted trigonal bipyramidal. 47 The structure has an infinite 2-dimensional zig-zag polymeric structure with a sql topology (Fig. 5b).…”

Desulfurization mechanism of thioether compounds in heavy oil on the (111) surface of inverse spinel Fe3O4

“…As a consequence, researchers have adopted first-principles density functional theory (DFT) calculations to investigate the catalytic mechanism. 40,41 With respect to S-containing compounds in crude oil, reactive absorption, 42,43 direct catalytic desulfurization, 43,44 hydrodesulfurization 42,45 and oxidative desulfurization 46,47 have been reported based on DFT simulations. Although Fe 3 O 4 was not involved in the above studies, their results have confirmed the significance of DFT calculations in the investigation of the catalytic mechanism of heavy oil viscosity reduction.…”

High-Spin Iron(III) Complex with 2-(2-Imidazolyl)phenolate

“…2-(2-Imidazolyl)phenolate (Himl -) and its analogues 2-(2-imidazolinyl)phenolate (Himn -) are versatile bidentate ligands, [1][2][3][4][5][6][7][8][9][10][11][12][13][14][15][16] which afford many kinds of coordination compounds by their hydrogen donor-acceptor system. Owing to this unique property, these unsymmetrical ligands form interesting coordination compounds, exhibiting a proton-coupled electron transfer, 6 mer/fac geometrical interconversion, 11 and singlemolecule magnet behavior.…”