Search results for "Single crystal x-ray diffraction"
showing 7 items of 7 documents
Coordination Complexes of a Neutral 1,2,4-Benzotriazinyl Radical Ligand: Synthesis, Molecular and Electronic Structures, andMagnetic Properties
2015
A series of d-block metal complexes of the recently reported coordinating neutral radical ligand 1-phenyl-3-(pyrid-2-yl)-1,4-dihydro-1,2,4-benzotriazin-4-yl (1) was synthesized. The investigated systems contain the benzotriazinyl radical 1 coordinated to a divalent metal cation, MnII, FeII, CoII, or NiII, with 1,1,1,5,5,5-hexafluoroacetylacetonato (hfac) as the auxiliary ligand of choice. The synthesized complexes were fully characterized by single-crystal X-ray diffraction, magnetic susceptibility measurements, and electronic structure calculations. The complexes [Mn(1)(hfac)2] and [Fe(1)(hfac)2] displayed antiferromagnetic coupling between the unpaired electrons of the ligand and the meta…
Counterion influence on the N–I–N halogen bond
2015
A detailed investigation of the influence of counterions on the [N–I–N]+ halogen bond in solution, in the solid state and in silico is presented. Translational diffusion coefficients indicate close attachment of counterions to the cationic, three-center halogen bond in dichloromethane solution. Isotopic perturbation of equilibrium NMR studies performed on isotopologue mixtures of regioselectively deuterated and nondeuterated analogues of the model system showed that the counterion is incapable of altering the symmetry of the [N–I–N]+ halogen bond. This symmetry remains even in the presence of an unfavorable geometric restraint. A high preference for the symmetric geometry was found also in …
Preparation of potentially porous, chiral organometallic materials through spontaneous resolution of pincer palladium conformers.
2013
Understanding the mechanism by which advanced materials assemble is essential for the design of new materials with desired properties. Here, we report a method to form chiral, potentially porous materials through spontaneous resolution of conformers of a PCP pincer palladium complex ({2,6-bis[(di-t-butylphosphino)methyl]phenyl}palladium(II)halide). The crystallisation is controlled by weak hydrogen bonding giving rise to chiral qtz-nets and channel structures, as shown by 16 such crystal structures for X = Cl and Br with various solvents like pentane and bromobutane. The fourth ligand (in addition to the pincer ligand) on palladium plays a crucial role; the chloride and the bromide primaril…
Synthesis and characterization of ferrocene-based Schiff base and ferrocenecarboxaldehyde oxime and their adsorptive removal of methyl blue from aque…
2018
Abstract The ferrocene-based Schiff base 3 was synthetized by reaction of ferrocenecarboxaldehyde 1 with 4-aminoantipyrine 2. However, the reaction of 1 with hydroxylamine affords ferrocenecarboxaldehyde oxime 4. Compounds 3 and 4 were fully characterized by IR, 1H, 13C and DEPT-135 NMR spectroscopy, elemental analyses and also by single crystal X-ray diffraction. Compounds 3 and 4 were used to remove anionic methyl blue dye from wastewater. The results established that both compounds have high adsorption capacity towards methyl blue. Langmuir adsorption capacity of compound 4 (464 mmol/g) is much higher than that of compound 3 (193 mmol/g) at 25 °C. The kinetics data was fitted well pseudo…
Synthesis and characterization of ferrocene-based Schiff base and ferrocenecarboxaldehyde oxime and their adsorptive removal of methyl blue from aque…
2018
The ferrocene-based Schiff base 3 was synthetized by reaction of ferrocenecarboxaldehyde 1 with 4-aminoantipyrine 2. However, the reaction of 1 with hydroxylamine affords ferrocenecarboxaldehyde oxime 4. Compounds 3 and 4 were fully characterized by IR, 1H, 13C and DEPT-135 NMR spectroscopy, elemental analyses and also by single crystal X-ray diffraction. Compounds 3 and 4 were used to remove anionic methyl blue dye from wastewater. The results established that both compounds have high adsorption capacity towards methyl blue. Langmuir adsorption capacity of compound 4 (464 mmol/g) is much higher than that of compound 3 (193 mmol/g) at 25 °C. The kinetics data was fitted well pseudo-second-o…
Synthesis, NMR spectral and structural studies on mixed ligand complexes of Pd(II) dithiocarbamates: First structural report on palladium(II) dithioc…
2016
Abstract Three new mixed ligand complexes of palladium(II) dithiocarbamates; [Pd(4-dpmpzdtc)(PPh3)(SCN)] (1), [Pd(4-dpmpzdtc)(PPh3)Cl] (2) and [Pd(bzbudtc)(PPh3)Cl] (3), (where, 4-dpmpzdtc = 4-(diphenylmethyl)piperazinecarbodithioato anion, bzbudtc = N-benzyl-N-butyldithiocarbamato anion and PPh3 = triphenylphosphine) have been synthesized from their respective parent dithiocarbamates by ligand exchange reactions and characterized by IR and NMR (1H, 13C and 31P) spectroscopy. IR and NMR spectral data support the isobidentate coordination of the dithiocarbamate ligands in all complexes (1–3) in solid and in solution, respectively. Single crystal diffraction analysis of complexes 1–3 evidence…
Entrapment of a linear water pentamer into a uranyl-salophen dimer in the solid state
2019
In the solid state, uranyl-salophen complex 1, decorated with bipyridyl sidearms, self-assembles from moist acetonitrile into dimeric species displaying a confined water pentamer, as observed by X-...