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metal-to-ligand-charge-transfers
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Synthesis and structure of the cyclometalated hetero-binuclear Pt-Au complexes with bridging 2-diphenylphosphinopyridine ligand
, Article Journal of Organometallic Chemistry ; Volume 786 , 2015 , Pages 14-20 ; 0022328X (ISSN) ; Jamali, S ; Sharif University of Technology
Elsevier
2015
Abstract
The heterobinuclear cyclometalated PtII-AuI complexes of the type [MePt(bhq)(μ-dppy)AuL]PF6, in which, bhq = benzo{h}quinoline, dppy = 2-diphenylphosphinopyridine, L = PPh3, 5; PPh2Me, 6; PPhMe2, 7; have been prepared by reaction of the mononuclear platinum(II) complex [MePt(bhq)(dppy)], 1, with 1 equiv. [AuL]+. Also, the reaction of complex 1 with 1 equiv AuCl(SMe2) at -60 °C gave the neutral heterobinuclear complex [MePt(bhq)(μ-dppy)AuCl], 8. All of the complexes were characterized using NMR spectroscopy and elemental microanalysis and complexes 5 and 8 were further identified by single crystal X-ray structure determination. Time-dependent density functional theory (TD-DFT) is used to...
Adsorption of pollutant cations from their aqueous solutions on graphitic carbon nitride explored by density functional theory
, Article Journal of Molecular Liquids ; Volume 260 , 15 June , 2018 , Pages 423-435 ; 01677322 (ISSN) ; Shamkhali, A. N ; Tafazzoli, M ; Parsafar, G ; Sharif University of Technology
Elsevier B.V
2018
Abstract
In this study, adsorption of important pollutant cations on the surface of graphitic carbon nitride (g-C3N4) was investigated by density functional theory. The calculations indicated that N6 cavity surrounded by triazine units is the most probable adsorption site on this surface. The structural optimizations also predicted a planar surface for Cr3+, and Ni2+/g-C3N4 systems while the structure of the surface for other systems indicated a considerable distortion with strong dependency on the cation size. Also, g-C3N4 surface exhibited the high adsorption energies for Cr3+, As3+, and Sb3+ ions in the gas phase. However, formation energies of the metal-aquo complexes of these cations indicated...
Synthesis, characterization and fluorescence spectra of mononuclear Zn(II), Cd(II) and Hg(II) complexes with 1,10-phenanthroline-5,6-dione ligand
, Article Journal of Coordination Chemistry ; Volume 60, Issue 3 , 2007 , Pages 347-353 ; 00958972 (ISSN) ; Behzadian Asl, F ; Sharif University of Technology
2007
Abstract
The mononuclear complexes of Zn(II), Cd(II) and Hg(II), [Zn(phen-dione)Cl2], [Cd(phen-dione)Cl2] and [Hg(phen-dione)Cl2], where phen-dione = 1,10-phenanthroline-5,6-dione, have been synthesized and characterized by elemental analysis and IR, 1H NMR and electronic absorption spectroscopies. The ν(C=O) of coordinated phen-dione ligands in these complexes shows that the phen-dione is not coordinated to metal ion from its C=O sites. Electronic spectra of the complexes show two absorption bands for intraligand transitions. These absorption bands show dependence on the dielectric constant of solvents. These complexes exhibit an intense fluorescence band around 545 nm in DMSO when the excitation...