IR Spectra Of Complexes Research Articles

Influence of (Al1/3W2/3)5+ co-substitution for Nb5+ in NdNbO4 and the impact on the crystal structure and microwave dielectric properties

NdNb1-x(Al1/3W2/3)xO4 (x = 0.03-0.07) solid solution compounds were synthesized and characterized via solid-state reaction. XRD patterns reveal the formation of a single fergusonite phase, and the dependence of microwave dielectric properties on its structural characteristic was investigated based on Rietveld refinements together with complex chemical bond theory. The variation of dielectric constant is attributed to the Nb/Al1/3W2/3-O bond ionicity. The grain size and total lattice energy are both associated with quality factor, and the temperature coefficient is affected by oxygen and bond valence of the Nb site. Infrared reflectivity spectrum analysis illustrated that the permittivity is primarily due to ion polarization in the microwave frequency region. Notably, the following properties of NdNb1-x(Al1/3W2/3)xO4 (x = 0.04) ceramics were obtained: εr ∼ 19.04, Q × f ∼ 58 219 GHz and τf ∼ -41.14 ppm/°C.

Infrared Spectroscopic Investigation of Structures and N2 Adsorption Induced Relaxations of Isolated Rhodium Clusters

This paper presents a combined IR photo dissociation (IR-PD) spectroscopic and DFT computational study of cold Rhodium cluster N2 adsorbate complexes, [Rhi(N2)m]+ = (i,m), in the ranges of i = 6, …, 15 and m = 1, …, 16. DFT modelling of naked Rhodium clusters Rhi +, i = 6, 7, 9 reveals high spin states (10tet, 13tet, and 17tet) of octahedral structures (i = 6, 7), and a tricapped trigonal prism (i = 9). The IR spectra of single N2 adsorptions red shift in line with the established charge dilution model, and they reveal evidence for structural and/or spin isomers in cases of larger clusters (i,1), i ≥ 12. The IR spectra of cluster adsorbate complexes at or close to N2 saturation indicate strong vibrational couplings and likely isomorphism. Together, the IR-PD and DFT spectra of the [Rh7(N2)12]+ = (7,12) complex reveal spin quenching into a triplet state—as compared to the 13tet state of naked Rh7 +. This study is the starting point for systematic investigations of Rhodium cluster N2 adsorbates and of Rhodium Iron hetero cluster N2 adsorbates, which are work in progress.

Bonding and Electronic Properties of Linear Diethynyl Oligothienoacene-Bridged Diruthenium Complexes and Their Oxidized Forms.

A series of five diruthenium diethynyl complexes based on α,β-fused oligothienoacenes in the core of the bridging ligands [{Ru(dppe)Cp*}2(μ-C≡C-L-C≡C)] [dppe = 1,2-bis(diphenylphosphino)ethane, Cp* = η5-C5Me5; L = thieno[3,2-b]thiophene (4), thieno[2,3-b]thiophene (5), 3,4-dimethylthieno[2,3-b]thiophene (6), dithieno[3,2-b:2',3'-d]thiophene (7), and thieno[3,2-b]thieno[2',3':4,5]thieno[2,3-d]thiophene (8)] have been synthesized and fully characterized electrochemically and spectroscopically. Elongation of the redox noninnocent oligothienoacene bridge core causes a smaller potential difference between the initial two anodic steps, not seen for free dialkyl oligothienoacenes, and increased positive charge delocalization over the conjugated bridge backbone. The highest occupied molecular orbital of the parent complexes resides predominantly on the oligothienoacene core, with strong participation of the ethynyl linkers and slightly smaller contribution from the metallic termini. This bonding character makes the initial one-electron oxidation symmetrical, as revealed by combined voltammetric and spectroscopic (IR, UV-vis-near-IR, and electron paramagnetic resonance) methods as well as density functional theory (DFT) and time-dependent DFT calculations of truncated and selected nontruncated models of the studied series. The remarkable gradual appearance of two C≡C stretching absorptions in the IR spectra of the monocationic diethynyl complexes is ascribed to increasing vibronic coupling of the IR-forbidden νs(C≡C) mode of the oxidized -[C≡C-core-C≡C]+- bridge with a low-lying π-π*(intrabridge)/metal-to-ligand charge-transfer electronic transition in the near-to-mid-IR spectral region.

Metal(II) Ion Complexes with 5‐(Pyrazin‐2‐yl)‐2,4‐dihydro‐3H‐1,2,4‐triazole‐3‐thione; Synthesis, Structural Characterization, Acid‐base, and Complexing Properties in Solution

The study reports the synthesis of complexes Co(HL)Cl2 (1), Ni(HL)Cl2 (2), Cu(HL)Cl2 (3), and Zn(HL)3Cl2 (4) with the title ligand, 5‐(pyrazin‐2‐yl)‐1,2,4‐triazole‐5‐thione (HL), and their characterization by elemental analyses, ESI‐MS (m/z), FT‐IR and UV/Vis spectroscopy, as well as EPR in the case of the CuII complex. The comparative analysis of IR spectra of the metal ion complexes with HL and HL alone indicated that the metal ions in 1, 2, and 3 are chelated by two nitrogen atoms, N(4) of pyrazine and N(5) of triazole in the thiol tautomeric form, whereas the ZnII ion in 4 is coordinated by the non‐protonated N(2) nitrogen atom of triazole in the thione form. pH potentiometry and UV/Vis spectroscopy were used to examine CoII, NiII, and ZnII complexes in 10/90 (v/v) DMSO/water solution, whereas the CuII complex was examined in 40/60 (v/v) DMSO/water solution. Monodeprotonation of the thione triazole in solution enables the formation of the L:M = 1:1 species with CoII, NiII and ZnII, the 2:1 species with CoII and ZnII, and the 3:1 species with ZnII. A distorted tetrahedral arrangement of the CuII complex was suggested on the basis of EPR and Vis/NIR spectra.

Polymeric lithium(I) diaquabarbiturate: Crystal structure

The lithium(I) catena-diaquabarbiturate complex [Li(H2O)2(HBA–O,O′)] n (I), where Н2ВА is barbituric acid, has been structurally characterized by X-ray diffraction (CIF file CCDC no. 1447689), and its thermal decomposition and IR spectrum have been studied. Crystals of complex I are monoclinic, a = 6.4306(7) A, b = 16.720(1) A, c = 7.1732(8) A, β = 108.253(4)°, V = 732.5(1) A3, space group P21/c, and Z = 4. One independent μ2-bridging HBA– ligand is coordinated to two Li(I) ions via the two oxygen atoms of C4(6)=O carbonyl groups. Each Li+ ion is linked with two μ2-HBA– ions and two terminal water molecules at tetrahedron vertices. μ2-HBA– ions link tetrahedra into a chain. The structure is stabilized by multiple hydrogen bonds and π–π-interaction between HBA–. The shift of ν(C=O) vibration bands in the IR spectrum of complex I in comparison with Н2ВА towards lower frequencies agrees with the coordination of HBA– via oxygen atoms. The dehydration of complex I occurs in two stages in the regions of 100–150 and 150–240°C.

Synthesis and spectroscopic studies of levofloxacin uni-dentate complexes of Ru(II), Pt(IV) and Ir(III): Third generation of quinolone antibiotic drug complexes

The monobasic unidentate levofloxacin (LEV; (S)-9-fluoro-2,3-dihydro-3-methyl-10-(4-methylpiperazin-1-yl)-7-oxo-7H-pyrido[1,2,3-de]-1,4―benzoxazine-6-carboxylic acid) complexes of Ru(III), Pt(IV) and Ir(III) were prepared and well discussed using elemental analyses (CHN), molar conductance, infrared, electronic, effective magnetic moment, 1H-NMR, X-ray powder diffraction, scanning electron microscopy, transmittance electron microscopy and thermogravimetric (TG/DTG) analyses. The IR and electronic spectra of LEV complexes with their assignments were discussed in details which were confirmed that LEV is binding to the metal ions as a neutral unidentate ligand through the nitrogen atom of 4-methylpiperazin-1-yl moiety. The molar ratio of Ru(III) and Ir(III) chelates is 1:3 (Metal: LEV), while Pt(IV) complex has a 1:2M ratio. The general formulas of LEV complexes have been designed as [M(L)n(Cl)x]·yH2O ((1) M=Ru3+, L: LEV, n=3, x=3, y=8; (2) M=Pt4+, L: LEV, n=2, x=4, y=4 and (3) M=Ir3+, L: LEV, n=3, x=3, y=6. The X-ray powder diffraction was used as technique to estimate the particle size of LEV complexes. Thermogravimetric analysis (TG-DTG) was utilized to identify the presence of coordinated, uncoordinated water molecules, mass losses and residual products.

Structural, DFT and biological studies on Cr(III) complexes of semi and thiosemicarbazide ligands derived from diketo hydrazide

Three ligands have been prepared by addition ethanolic suspension of 2-hydrazino-2-oxo-N-phenyl-acetamide to phenyl isocyanate (H2PAPS), phenyl isothiocyanate (H2PAPT) and benzoyl isothiocyanate (H2PABT). The Cr(III) chloride complexes were prepared and characterized by conventional techniques. The data confirmed that the complexes have the following formulaes, [Cr(H2PAPS)Cl3], [Cr(HPAPT)Cl2(H2O)2] and [Cr(HPABT)Cl2(H2O)]. The IR spectra of complexes shows that H2PAPS behaves as neutral tridentate via both CO of hydrazide moiety and CN(azomethine) due to enolization of CO isocyanate without deprotonation. H2PAPT suggests the coordination as mononegative bidentate via both CO of hydrazide moiety in keto and deprotonated enolic oxygen atoms. H2PABT act as mononegative tridentate via carbonyl oxygen (CO)3, the deprotonated enolic oxygen atom (CO)1 and NH1 groups. The experimental IR data of ligands are compared with those obtained theoretically from DFT calculations. Also, the bond lengths, bond angles, HOMO, LUMO and dipole moments have been calculated. The calculated HOMO-LUMO energy gap reveals that charge transfer occurs within the ligand molecules. The calculated values of binding energies indicates the higher stability of metal complexes than of ligands. Also, the kinetic and thermodynamic parameters for the different thermal degradation steps of the complexes were determined by Coats-Redfern and Horowitz-Metzger methods.

Thermal behaviour of some biologically active species based on complexes with a triazolopyrimidine pharmacophore

A series of complexes of type M(pmtp)(CH3COO)2·nH2O ((1) M: Co, n = 4.5; (2) M: Ni, n = 3.5; (3) M: Cu, n = 0.5; (4) M: Zn, n = 0; pmtp: 5-phenyl-7-methyl-1,2,4-triazolo[1,5-a]pyrimidine) were synthesised by one-pot condensation. The complexes were characterized by elemental analysis, ESI–MS, IR, UV–Vis-NIR, EPR spectra, magnetic susceptibility at room temperature as well as thermogravimetric analysis. The modifications in the IR spectra of complexes are in accordance with the condensation process and indicate the triazolopyrimidine coordination as unidentate. The electronic and EPR spectra together with magnetic moments indicate an octahedral stereochemistry for paramagnetic ions, except for Cu(II) with a square pyramidal geometry. Processes such as water elimination, acetate into carbonate transformation, as well as oxidative degradation of the triazolopyrimidine derivative were evidenced during thermal decomposition. The complexes exhibited an improved antimicrobial activity in comparison with the ligand, on both planktonic and biofilm-embedded microbial cells. The best antimicrobial activity in both susceptible and resistant strains was obtained for complex (3) followed by complex (1), which can be related to both oxidation state and stereochemical versatility. At high concentrations, the Cu(II) complex exhibits both cytotoxicity on HT 29 tumour cell line and anti-inflammatory activity.

ВЛИЯНИЕ ВОДОРОДНОЙ СВЯЗИ НА ИК-СПЕКТРЫ И СТРУКТУРУ МОЛЕКУЛЯРНОГО КОМПЛЕКСА АЛМАЗОПОДОБНЫХ НАНОЧАСТИЦ И АЗОТИСТЫХ ОСНОВАНИЙ ДНК

ВЛИЯНИЕ ВОДОРОДНОЙ СВЯЗИ НА ИК-СПЕКТРЫ И СТРУКТУРУ МОЛЕКУЛЯРНОГО КОМПЛЕКСА АЛМАЗОПОДОБНЫХ НАНОЧАСТИЦ И АЗОТИСТЫХ ОСНОВАНИЙ ДНК

Influence of precipitation conditions on the composition and structure of ferroin pertechnetate complexes

The conditions of pertechnetate ion precipitation with ferroin nitrate in nitric acid solutions were determined. The effect of precipitation condition on the composition and structure of ferroin pertechnetate complexes was analyzed. At aging of the precipitate in the mother liquor the formation of nitrosyl group in the complex was found, which is confirmed by appearance in the IR spectrum of the band at 1700 cm−1 belonging to the coordinated nitrosyl group. Analysis of the IR spectra of ferroin perrhenate and pertechnetate complexes showed that coordinated nitrosyl group is formed only in the presence of technetium in the complex structure.

Copper(II) and silver(I) complexes with chiral N-substituted aminoacetic acid derivatives containing the natural monoterpenes (+)-3-carene and (–)-α-pinene: Synthesis and structures

The complexes [Cu(HL)Cl] · 0.25H2O (I), [Cu(HL1)Cl] · 0.5H2O (II), [Ag(HL)] · 0.5H2O (III) were obtained; HL– and (HL1)– are the anions of the chiral N-substituted aminoacetic acid derivatives containing the natural monoterpenes (+)-3-carene and (–)-α-pinene, respectively. The µeff values for paramagnetic complexes I and II are 1.92 and 1.81 µB, respectively. Single crystals of the coordination 1D polymer [Cu(HL)Cl · 2H2O]n (IV) were grown. According to the X-ray diffraction data (CIF file CCDC No. 1035219), the crystal structure of complex IV is made up of the zigzag chains [Cu(HL)Cl]n and water molecules. The coordination polyhedron of the Cu atom is a distorted square pyramid (ClN2O2). The anion HL– acts as a chelating and bridging tetradentate ligand coordinated through the N atoms of the NH and NOH groups as well as through the O atoms of the COO–groups linking two adjacent Cu atoms together. The IR spectra of complexes I and II also provide evidence for the coordination of the functional COO–, NOH, and NH groups. In complex III, the coordination sphere of the Ag atom is made up of the O atoms of the COO–group. Complex III shows weak green photoluminescence (λmax = 530 nm).

Synthesis, X-ray structure, spectroscopic characterization and nonlinear optical properties of triaqua(1,10-phenanthroline-2,9-dicarboxylato)manganese(II) dihydrate: A combined experimental and theoretical study

The triaqua(1,10-phenanthroline-2,9-dicarboxylato)manganese(II) dihydrate complex was prepared and its crystal structure was determined by using single crystal X-ray diffraction. Its structure was also characterized by the applying of FT-IR, Raman and UV–vis spectroscopies. The manganese(II) ion was located to center of distorted pentagonal-bipyramidal geometry. Electron paramagnetic resonance (EPR) measurement was carried out on the Mn(II) complex. In order to support experimental results, density functional theory calculations were performed at HSEH1PBE level and LanL2DZ basis set. Obtained results indicated that theoretical results can replace the experimental ones. The relatively active ν(CO) ν(CC) and ν(CN) stretching vibration peaks appeared in IR and Raman spectra of complex 1 which are indicators of charge transfer within complex 1 suggest that complex 1 is a good candidate for nonlinear optical materials. The HOMO and LUMO energies determined that complex 1 is stable and the charge transfer occurs within complex 1.

SYNTHESIS AND STRUCTURE OF BIS(XYLARATO )GERMANATES OF MAGNESIUM, CALCIUM AND BARIUM

A procedure for the synthesis of the heterometallic germanium(IV) and magnesium, calcium and barium complexes with xylaric acid (H5Xylar) [Ge(μ-HXylar)2{Mg(Н2О)2}2]·4H2O(І), [Ge(μ-HXylar)2{Ca(Н2О)2}2]·3H2O(ІІ), [Ge(μ-HXylar)2{Ba(Н2О)4}2]·3H2O(ІІІ) were developed and the complexes isolated for the first time in the solid state. The first stage of synthesis portions of GeО2 (2.092 g, 0.02 mol) and xylaric acid С5H8О7 (7.2 g, 0.04 mol) were inserted in hot water (500 ml), heated (рН 1,5-2) and concentrated on a water bath to 150 ml (~4.5 h). Then the resulting solution was cooled to room temperature and MgCO3 (І), СаСO3 (ІІ) or ВаCO3 (ІІІ) added to рН=5. The heteronuclear coordination compounds were characterized by elemental analysis, powder X-ray diffraction, thermogravimetry, IR spectroscopy. Complexes I-III are X-ray amorphous compound with the molar ratio Mg(Ca, Ba) : Ge : ligand = 2 : 1 : 2. A study of the thermal stability of complexes has shown that its thermolysis is stepwise. Analysis of the IR spectra of complexes І-III showed that spectrums does not contain bands at 3590-3650 cm-1 and ν(С=О) = 1720 cm-1 typical of stretching vibrations of free OH and COOH. Bands detected at ν(С–О)~1000-1139 cm-1 typical of alkoxides, and nas(СОО–)~1678-1684 and ns(СОО–)~1356-1413 cm-1 of carboxylate ions. The scheme of structure of compounds I-IІІ was offered.

Synthesis, structure, and physicochemical characteristics of the cobalt(II) nitrate complex with α-(3,3-dimethyl-3,4-dihydroisoquinolyl-1)hydroxyiminoacetonitrile [Co(LH)(L)(NO3)

The cobalt(II) nitrate complex with α-(3,3-dimethyl-3,4-dihydroisoquinolyl-1)hydroxyiminoacetonitrile [Co(LH)(L)(NO3)] (I) has been synthesized and studied by X-ray diffraction, IR, and electronic spectroscopy. One of the ligands is in the molecular form LH, and the other is the L− anion. The two independent ligands bidentately chelately coordinate the cobalt(II) atom via nitrogen atoms. The coordination polyhedron of the cobalt atom is a distorted octahedron. The NO 3 − group is bidentately chelately coordinated. The LH and L ligands are in the same E-s-cis- isomer form. Some data on the IR and electronic spectra of complex I are reported.

1D helical or ladder Mn(II) supramolecular isomerism based on imidazo-[4,5-f]-1,10-phenanthroline ligand

Two isomeric Mn(II) complexes, [Mn(IDP)SO4 · 2H2O]n (I) and {[Mn(IDP)SO4 · H2O] · H2O}n (II), have been prepared by solvo-thermal reactions of imidazo-[4,5-f]-1,10-phenanthroline (IDP) ligand with manganese sulfate. The crystal structures of IDP, complexes I and II are characterized by single-crystal X-ray diffusion analyses (CIF files CCDC nos. 988128 (IDP), 988129 (I), and 988130 (II)). The structural analyses show that there are H-bonds and π-π stacking interactions resulting in the 3D supramolecular structure for IDP. Complex I exhibits 1D chain-like structure featuring the left- and right-handed helical chains, while in II, the 1D structure is a ladder-like structure. The π-π stacking interactions take an important role in the formation of supramolecule structures for complexes HL, I, II due to the large conjugated system of IDP ligand. The IR and UV-Vis absorption spectra of complexes I and II exhibit the difference, but the liquid-state photoluminescence of I and II is similar attributing to the intraligand π-π* transition.

Complex IR spectra of OH- groups in silicate glasses: Implications for the use of the 4500 cm-1 IR peak as a marker of OH- groups concentration

Previous studies of hydrous glasses and melts with infrared spectroscopy have led to the conclusion that the IR combination peaks near 4500 and 5200 cm-1 reflect the existence of OH- (hydroxyl) groups and H2Omol water molecules in those materials. Here, we show that the glass chemical composition can impact profoundly the intensities and frequencies of the fundamental O-H stretching signal and, therefore, potentially those of the 4500 and 5200 cm-1 combination peaks. In alkali silicate glasses, compositional effects can give rise to peaks assigned to fundamental O-H stretching at frequencies as low as 2300 cm-1. This expanded range of Raman intensity assigned to O-H stretch is increasingly important as the ionic radius of the alkali metal increases. As a result, the combination of the fundamental O-H stretch in OH- groups with the Si-O-H stretch located near 910 cm-1 gives rise to a complex combination signal that can extend to frequencies much lower than 4200 cm-1. This combination signal then becomes unresolvable from the high-frequency limb of the band assigned to fundamental O-H stretch vibration in the infrared spectra. It follows that, when O-H stretch signals from OH- groups extend to below 3000 cm-1, the 4500 cm-1 peak does not represent the total OH- signal. Under such circumstances, this infrared peak may not be a good proxy for determining the concentration of OH- hydroxyl groups for glassy silicate materials.

Modeling the IR spectra of aqueous metal carboxylate complexes: correlation between bonding geometry and stretching mode wavenumber shifts.

A widely used principle is that shifts in the wavenumber of carboxylate stretching modes upon bonding with a metal center can be used to infer if the geometry of the bonding is monodentate or bidentate. We have tested this principle with ab initio modeling for aqueous metal carboxylate complexes and have shown that it does indeed hold. Modeling of the bonding of acetate and formate in aqueous solution to a range of cations was used to predict the infrared spectra of the metal-carboxylate complexes, and the wavenumbers of the symmetric and antisymmetric vibrational modes are reported. Furthermore, we have shown that these shifts in wavenumber occur primarily due to how bonding with the metal changes the carboxylate C-O bond lengths and O-C-O angle.

Synthesis, characterization, biological evaluation and docking studies of macrocyclic binuclear manganese(II) complexes containing 3,5-dinitrobenzoyl pendant arms

A series of bis(phenoxo) bridged binuclear manganese(II) complexes of the type [Mn2L1–3](ClO4)2 (1–3) containing 3,5-dinitrobenzoyl pendant-arms have been synthesized by cyclocondensation of 2,6-diformyl-4-R-phenols (where R=CH3, C(CH3)3 or Br) with 2,2′-3,5-dinitrobenzoyliminodi(ethylamine) trihydrochloride in the presence of manganese(II) perchlorate. The IR spectra of complexes indicate the presence of uncoordinated perchlorate anions. The UV–Vis spectra of complexes suggest the distorted octahedral geometry around manganese(II) nuclei. The EPR spectra of Mn(II) complexes show a broad signal with g value 2.03–2.04, which is characteristic for octahedral high spin Mn2+ complex. The observed room temperature magnetic moment values of the Mn(II) complexes (5.60–5.62B.M.) are less than the normal value (5.92B.M.), indicating weak antiferromagnetic coupling interaction between the two metal ions. Electrochemical studies of the complexes show two distinct quasi-reversible one electron transfer processes in the cathodic (E1pc=−0.73 to −0.76V, E2pc=−1.30 to −1.36V), and anodic (E1pa=1.02–1.11V, E2pa=1.32–1.79V) potential regions. Antibacterial efficacy of complexes have been screened against four Gram (−ve) and two Gram (+ve) bacterial strains. The DNA interaction studies suggest that these complexes bind with CT-DNA by intercalation, giving the binding affinity in the order 1>2>3. All the complexes display significant cleavage activity against circular plasmid pBR322 DNA. Docking simulation was performed to insert complexes into the crystal structure of EGFR tyrosine kinase and B-DNA at active site to determine the probable binding mode.

Structure of molecular complexes formed in aqueous solutions of trifluoroacetic acid

Optimized structures and vibration frequencies of H-bonded complexes formed by one or two molecules of CF3COOH (or CF3COO− ion) with water molecules and the monomers and dimers of formic, acetic, trifluoroacetic, and tribromoacetic acids were calculated using density functional theory (B3LYP/6–31++G(d,p)). The results were compared with available experimental data on the vibrational spectra and equilibrium composition of the CF3COOH-H2O system and the acids listed above. The structure of the hydrated forms of CF3COOH molecules and CF3COO− anions which are present in aqueous solutions of trifluoroacetic acid was determined. In these solutions at concentrations 100 % > [CF3COOH] > 35 %, (CF3COOH)2 ·(H2O)2 cyclic tetramers form in which the acid and water molecules are arranged pairwise side-by-side, and starting at 75 % CF3COOH, CF3COO−·(H2O)2 cyclic dihydrates of the anion are formed. The average strength of the hydrogen bonds in these heteroassociates is ∼9–10 kcal/mol, and the properties and mutual position of their constituent molecules almost completely determine their vibrational spectra in solution. This approach provides a good reproduction of the IR and Raman spectra of molecular complexes, that have a cyclic structure and an average H-bond energy not less than 7 kcal/mole, in solution.

Immobilization of cobalt(III) Schiff base complexes onto Montmorillonite-K10: Synthesis, experimental and theoretical structural determination

The [Co(naphophen)(PPh3)(OH2)]ClO4 and [Co(naphophen)(PBu3)(OH2)]BF4 (where naphophen=bis(naphthaldehyde)1,2-phenylenediimine) complexes were synthesized and chracterized by FT-IR, UV–Vis, 1H NMR, 13C NMR spectroscopy and elemental analysis techniques. The coordination geometry of the synthesized complexes were determined by X-ray crystallography. Cobalt (III) complexes have six-coordinated pseudo-octahedral geometry in which the O(1), O(2), N(1) and N(2) atoms of the Schiff base forms the equatorial plane. These complexes showed a dimeric structure via hydrogen bonding between the phenolate oxygen and the hydrogens of the coordinated H2O molecule. The theoretical calculations were also performed to optimize the structure of the complexes in the gas phase to confirm the structures proposed by X-ray crystallography. In addition, UV–Visible and IR spectra of complexes were calculated and compared with the corresponding experimental spectra to complete the experimental structural identification. The synthesized complexes were incorporated onto the Montmorillonite-K10 nanoclay via simple ion-exchange reaction. The structure and morphology of the obtained nanohybrids were identified by FT-IR, XRD, TGA/DTA, SEM and TEM techniques. Based on the XRD results of the new nanohybrid materials, the Schiff base complexes were intercalated in the interlayer spaces of clay. SEM and TEM micrographs of the clay/complex shows that the resulting hybrid nanomaterials has layer structures.