Search results for "schiff base"
showing 10 items of 180 documents
One-bond 1 J (15 N,H) coupling constants at sp2 -hybridized nitrogen of Schiff bases, enaminones and similar compounds: A theoretical study
2020
1 J(15 N,H) coupling constants for enaminones and NH-forms of intramolecularly hydrogen-bonded Schiff bases as model compounds for sp2 -hybridized nitrogen atoms are evaluated using density functional theory (DFT) to find the optimal functionals and basis sets. Ammonia is used as a test molecule and its one-bond coupling constant is compared with experiment. A methylamine Schiff base of a truncated molecule of gossypol is used for checking the performance of selected B3LYP, O3LYP, PBE, BHandH, and APFD density functionals and standard, modified, and dedicated basis sets for coupling constants. Both in vacuum and in chloroform, modeled by the simple continuum model of solvent, the modified b…
Hydrogen bond mediated intermolecular magnetic coupling in mononuclear high spin iron(iii) Schiff base complexes: synthesis, structure and magnetic s…
2020
The crystal structure and magnetic properties of two mononuclear iron(III) Schiff base complexes, [FeL1(NCS)2] (1), HL1 = 2-[1-[[2-[(2-aminoethyl)amino]ethyl]imino]ethyl]phenol and [FeL2(N3)Cl] (2), HL2 = 2-(-1-(2-(2-aminoethylamino)ethylimino)ethyl)-4-methylphenol are reported. Each complex contains a Fe(III) ion surrounded by a N3O Schiff base ligand and two NCS− ligands (in 1) or one N3− and one Cl− ligands (in 2). The magnetic properties can be well reproduced with zero field splittings in the high spin S = 5/2 Fe(III) ions and weak intermolecular Fe–Fe interactions mediated by hydrogen bonds. This intermolecular antiferromagnetic interaction has been validated by using DFT calculations…
Theoretical study of isomerism in phenoxyimine-based precursors of coordinative olefin polymerization catalysts
2010
Precursors of post-metallocene olefin polymerization catalysts, unlike their predecessors, are usually octahedral transition metal complexes with multidentate ligands. Such ligands may wrap around the central atom in many ways, thus yielding several isomeric species. For a wide range of phenoxyimine (FI) ligands with different substituents, all the theoretically predicted diastereomers of group 4 and 5 complexes are available synthetically. However, only one of the isomers is usually preferred, and this is determined by the nature of the substituents in the FI ligand. The origin and mechanism of such preference has not been completely elucidated. We attempted to describe it quantitatively o…
A ferromagnetically coupled single hydroxido bridged tetranuclear nickel(II) Schiff base complex incorporating a Ni4O4 cubane core: Crystal structure…
2013
Abstract The new tetranuclear nickel(II) complex [Ni4(OH)(L)(HL)2(CH3OH)1.5(H2O)1.5]·9H2O (1) has been synthesised by the reaction of NiCl2·6H2O and the Schiff base ligand H3L (H3L = (CH3O)(OH)C6H3CH N–C(CH3)(CH2OH)2), prepared by the 1:1 condensation of 2-amino-2-methyl-1,3-propanediol and o-vanillin, and characterized by different physicochemical methods. Single crystal X-ray structural determination identifies a Ni4O4 cubane moiety as the central part of the complex unit. The presence of a single μ3-hydroxido bridged oxygen occupying only one vertex of the Ni4O4 cubane core is rare in Ni4O4 cubanes (ca. 5% of occurrence). Structural analysis also reveals two similar alkoxido oxygen atoms…
A dinuclear rhodium(III) complex with the N,N′-ethylenebis(salicylideneiminato) (salen) ligand in a bridging bis-bidentate mode of coordination. Crys…
1990
In this communication we describe the synthesis and crystal structure of the complex [{Rh(η 2 -(C 6 H 4 )PPh 2 )(η 2 -P(o-ClC 6 H 4 )Ph 2 )} 2 (salen)]-(SbF 6 ) 2 , showing the bridging configuration of the salen ligand
Co-existence of ferro- and antiferromagnetic interactions in a hexanuclear mixed-valence CoIII2MnII2MnIV2 cluster sustained by a multidentate Schiff …
2019
The successful utilization of the “direct synthesis” approach yielded the unprecedented hexanuclear complex of formula [Co2MnII2MnIV2(L1)4Cl2(μ3-O)2(dmf)4]·2dmf (1) (H3L is the Schiff base derived from the condensation of salicylaldehyde and 3-aminopropane-1,2-diol). Single crystal X-ray analysis revealed that 1 crystallizes in the monoclinic system P21/c and it contains a rare mixed-valence {CoIII2MnII2MnIV2(μ2-O)8(μ3-O)2} core where all metal ions are linked through the phenolato and alkoxo groups of the L3− ligand. Besides the charge balance resulting from the X-ray structure, the oxidation state of the metal ions has been confirmed by XPS spectroscopy. Cryomagnetic studies indicate the …
Designing dicyanamide bridged 1D molecular architecture from a mononuclear copper(II) Schiff base precursor: Syntheses, structural variations and mag…
2009
International audience; A new tridentate N2O donor Schiff base ligand [(C6H5C(OH)CHC(CH3)NCH2C5H4N)LH] was obtained by 1:1 condensation of benzoylacetone with 2-picolylamine and has been used to synthesise a mononuclear [CuLCl] (1) and an end-to-end dicyanamide bridged polynuclear {[Cu2(μ-L)2(μ2-1,5-(CN)2N)]ClO4}n (2) copper(II) complexes. The ligand, 1 and 2 were clearly characterised by elemental analysis, FT-IR, 1H NMR, UV–Vis spectral studies, electrochemical studies and in addition single crystal X-ray diffraction studies were performed for 1 and 2. The Schiff base ligand [LH] shows a significant variation in its coordination behaviour with copper(II) ion in absence and in presence of …
The heterodinuclear iron(III) and copper(II) molecule Cu(salen)Fe(acac)2NO3 and its iron precursor Fe(acac)2NO3. Synthesis, magnetic susceptibility, …
1992
Abstract The synthesis, EPR, magnetic and Mossbauer properties of two iron(III) complexes are reported. The heterodinuclear iron(III)-copper(II) complex Cu(salen)Fe(acac)2NO3 is obtained as an adduct from the reaction of the two mononuclear moieties, the Cu(salen) molecule and the mononuclear iron(III) molecule Fe(acac)2NO3 acting as a precursor of the dinuclear unit. The latter molecule itself has been prepared by ligand substitution from the tris-acetylacetonate Fe(acac)3. The dinuclear complex is characterized by comparing the properties of the mono- and the dinuclear complex. Fe(acac)2NO3 is identified from its typical IR spectrum with the main nitrate vibrations at 1380, 1250 and 1010 …
Migration of bidentate anionic ligands in binuclear compounds derived from 1,2-bis(imino)propyl-palladium(II) complexes
1983
Abstract The complexes [Pd(AB){C(NR)CMeNR}(PPh3)] (I; AB = 2,4-pentanedionate, N-methylsalicylaldiminate, pyrrole-2-N-methylaldiminate; R = p-C6H4OMe) react with ‘MCl2’ (‘MCl2’ = CoCl2, NiCl2, CuCl2, ZnCl2, [PdCl2(NCMe)2], K[PtCl3(CH2CH2)]) to give either the binuclear adducts [(PPh3)(AB)Pd{C(NR)CMeNR}MCl2] (II) or the zwitterionic isomers [(PPh3)Cl2Pd{C( NR)CMeNR}M (AB)] (III) depending on the nature of the metal M and of the anionic ligand AB. The formation of products III is accounted for in terms of an intramolecular migration of ligands between the two metal centers Pd and M of the initially formed MCl2 adducts II.
Spin crossover behavior in a series of iron(III) alkoxide complexes.
2015
The synthesis, crystal structures, magnetic behavior, and electron paramagnetic resonance studies of five new FeIII spin crossover (SCO) complexes are reported. The [FeIIIN5O] coordination core is constituted of the pentadentate ligand bztpen (N5) and a series of alkoxide anions (ethoxide, propoxide, n-butoxide, isobutoxide, and ethylene glycoxide). The methoxide derivative previously reported by us is also reinvestigated. The six complexes crystallize in the orthorhombic Pbca space group and show similar molecular structures and crystal packing. The coordination octahedron is strongly distorted in both the high- and low-temperature structures. The structural changes upon spin conversion ar…