DFT-based molecular modeling, NBO analysis and vibrational spectroscopic study of 3-(bromoacetyl)coumarin

The NIR-FT Raman and FT-IR spectra of 3-(bromoacetyl)coumarin (BAC) molecule have been recorded and analyzed. Density functional theory (DFT) calculation of two BAC conformers has been performed to find the optimized structures and computed vibrational wavenumbers of the most stable one. The obtained vibrational wavenumbers and optimized geometric parameters were seen to be in good agreement with the experimental data. Characteristic vibrational bands of the pyrone ring and methylene and carbonyl groups have been identified. The lowering of HOMO–LUMO energy gap clearly explains the charge transfer interactions taking place within the molecule.     

Ligational,density functional theory,and biological studies on some new Schiff base 2-(2-hydroxyphenylimine)benzoic acid (L) metal complexes

The metal ions Co(II), Ni(II), Zn(II), Zr(IV), and Hg(II) reacted with synthesized Schiff base (L) in mole ratios 1:2 (M:L) formed metal complexes. The structure of the prepared compounds was identified based on the data obtained from elemental analyses, magnetic measurement, melting point, conductivity, Fourier-transform infrared, UV–Vis., nuclear magnetic resonance spectroscopy, X-ray diffraction (XRD) spectra, and thermal analysis (TG/DTG [thermogravimetric/differential thermal analysis]). The results indicate that the L bound as bidentate through the oxygen atom of the hydroxyl group and nitrogen atom of the azomethine group with the metal ions and the complexes is electrolyte in nature. TG/DTG studies confirmed the chemical formula for complexes. The kinetic and thermodynamic parameters such as E^*, ΔH^*, ΔS^*, and ΔG^* were determined by using Coats–Redfern and Horowitz–Metzger methods at n = 1 and n ≠ 1. The XRD patterns exhibited a semicrystalline nature lying between the amorphous and crystalline nature for L, (D), and (E), but the complexes (A), (B), and (C) possessed a crystalline character. Density functional theory confirmed the structural geometry of the complexes. In vitro antimicrobial activities were performed for L and its metal complexes.     

Synthesis,DFT analysis and DNA studies,cytotoxicity and luminescence properties of a dinuclear copper(II) complex with 1,10-phenanthroline and 4-aminobenzoate

The dinuclear copper(II) complex, [Cu₂(phen)₂(4-aminobenzoate)₂(H₂O)₂](NO₃)₂·2(4-aminobenzoic acid)·3H₂O (phen = 1,10-phenanthroline), has been synthesized and structurally characterized by elemental analyses, IR, EPR, UV-visible and single-crystal X-ray crystallography. The complex crystallized in a monoclinic system with space group C2/c, a?=?26.0022(10) Å, b?=?10.2524(4) Å, c?=?20.9983(7) Å, α?=?90°, β?=?106.9550(10)° and γ?=?90°. The Cu(II) ion adopts a distorted square-pyramidal geometry formed by two N atoms from the phen ligand and two O atoms of the two 4-aminobenzoic acid ligands and one water O atom. The Cu…Cu separation is 3.0570(5) Å. A twofold axis passes through the midpoint of the Cu-Cu vector. The complex has intraligand (π–π*) fluorescence properties. The binding of this dinuclear copper(II) complex with calf thymus DNA (CT-DNA) was investigated by UV-vis absorption, fluorescence spectroscopic, cyclic voltammetric and viscosity techniques. Also, the cleavage of pBR322 DNA with dinuclear copper(II) complex was studied using gel electrophoresis method. The exhibited potent cytotoxic effects against human cell line (HepG2) and it was found to have good antimicrobial activities. The primary coordination sphere of dinuclear copper(II) complex is optimized, structural parameters are calculated and energy gaps of frontier orbital (HOMO-LUMO) have been calculated with B3LYP/6-31G/LANL2DZ level of theory in the gaseous phase. The calculated geometric and spectral results reproduced the experimental data with well agreement. Theoretical calculated molecular orbitals (HOMO-LUMO) and their energies have been calculated that suggest charge transfer occurs within the complex.     

Luminescent Complexes of Europium (III) with 2-(Phenylethynyl)-1,10-phenanthroline: The Role of the Counterions

New antenna ligand, 2-(phenylethynyl)-1,10-phenanthroline (PEP), and its luminescent Eu (III) complexes, Eu(PEP)₂Cl₃ and Eu(PEP)₂(NO₃)₃, are synthesized and characterized. The synthetic procedure applied is based on reacting of europium salts with ligand in hot acetonitrile solutions in molar ratio 1 to 2. The structure of the complexes is refined by X-ray diffraction based on the single crystals obtained. The compounds [Eu(PEP)₂Cl₃]·2CH₃CN and [Eu(PEP)₂(NO₃)₃]∙2CH₃CN crystalize in monoclinic space group P2_1/n and P2_1/c, respectively, with two acetonitrile solvent molecules. Intra- and inter-ligand π-π stacking interactions are present in solid stat and are realized between the phenanthroline moieties, as well as between the substituents and the phenanthroline units. The optical properties of the complexes are investigated in solid state, acetonitrile and dichloromethane solution. Both compounds exhibit bright red luminescence caused by the organic ligand acting as antenna for sensitization of Eu (III) emission. The newly designed complexes differ in counter ions in the inner coordination sphere, which allows exploring their influence on the stability, molecular and supramolecular structure, fluorescent properties and symmetry of the Eu (III) ion. In addition, molecular simulations are performed in order to explain the observed experimental behavior of the complexes. The discovered structure-properties relationships give insight on the role of the counter ions in the molecular design of new Eu (III) based luminescent materials.     

Synthesis,characterization, antimicrobial activity, 3D-QSAR,DFT, and molecular docking of some ciprofloxacin derivatives and their copper(II) complexes

Six new derivatives of ciprofloxacin compounds and their copper(II) complexes were synthesized, characterized by spectroscopic methods (ultraviolet–visible [UV–vis], Fourier transform infrared [FTIR], nuclear magnetic resonance [NMR], mass spectrometry [MS], and electron paramagnetic resonance [EPR]), and tested for antibacterial activities against gram-negative and gram-positive bacteria. The data showed that ciprofloxacin derivatives act as bidentate ligands and the metal ions coordinate through the pyridone carbonyl and the carboxylate oxygen atoms. Tetragonally distorted octahedral ligand fields were assumed for all complexes based on their spectral studies. Copper(II) complexes of the synthesized ciprofloxacin derivatives revealed higher antibacterial activities against gram-positive and gram-negative bacterial species than the parent ciprofloxacin antibiotic. Furthermore, three-dimensional quantitative structure–activity relationship (3D-QSAR) models were evaluated by studying 30 antibiotic compounds of the quinolone class. Density function theory (DFT) calculations were applied to evaluate the optimized geometrical structures using the B3LYP method and 6-311G(d,p) basis set. The 3D-QSAR study revealed that there are eight optimum parameters that give the best predictive modulation with good reliability (R² = 0.996, F = 12.004, sigma = 0.426). In silico molecular docking was also performed on the derivatives, and the results revealed the presence of two types of interactions between the Escherichia coli and the derivatives, H-bonding and Van der Waals interactions, and an effective inhibition at the docked site.     

Biomimetic complexes of Mn(II), Fe(III), Co(II), and Ni(II) with 1,10-phenanthroline and a salen type ligand: tailored synthesis,characterization, DFT,enzyme kinetics,and antibacterial screening

Abstract

A symmetrical tetradentate Schiff base, o-HACPHENEN, was prepared by condensation of 1,2-bis(ethylenediamine) with o-hydroxyacetophenone in 1:2 molar ratio. The Schiff base ligand and 1,10-phenanthroline were used for the tailored synthesis of four mixed-ligand complexes, [Mn(o-HACPHENEN)(1,10-phen)] (1), [Fe(o-HACPHENEN)(1,10-phen)]Cl (2), [Co(o-HACPHENEN)(1,10-phen)] (3), and [Ni(o-HACPHENEN)(1,10-phen)] (4). The ligand and complexes were characterized on the basis of elemental analyses, ESI-MS, molar conductance, electronic, FT-IR, ¹H-NMR, and ¹³C-NMR spectra. DFT study was used to optimize the geometry of the investigated compounds. Using Gaussian09 molecular modeling, HOMO-LUMO study, bond lengths, bond angles, molecular electrostatic potential map (MEP), and Mulliken charge were also evaluated. Complexes displayed remarkable catalase-like activity in the disproportion reactions of hydrogen peroxide. The kinetics of the activity were investigated and data are fitted in Lineweaver Burk plot, revealing Michaelis Menten behavior. The catalase activity of ligand and complexes were found in the order 1 > 2 > 4 > 3 > o-HACPHENEN. Compounds were screened for their antibacterial activity against gram-negative bacteria Escherichia coli in comparison to standard drugs. Complexes were more potent than Schiff base. The MIC of complexes was also studied.     

Redox properties of bis(1,10-phenanthroline)-(pyridine)ruthenium(II) complexes

The redox properties of a series of [Ru(phen)₂(py)X]ⁿ⁺ cations (X = pyridine, NH₃, Cl, Br, I, CN, SCN, N₃ and NO₂) have been investigated in acctonitrile. Two reversible reduction steps are seen at ? 1.35 and ? 1.6 V vs Ag/AgCl; the invariance of these processes with X-group is indicative of electron addition to molecular orbitals mainly of phenanthroline ligand π^* origin. Irreversible multi-electron reductions follow below ? 2.20 V. The Ru(II)/Ru(III) couple is seen as a reversible wave near + 0.8 V vs the normal hydrogen electrode, from calibration with ferrocene, except in the cases of the NO₂ and SCN complexes, where rapid reactions involving these ligands occur.     

Synthesis and biological activity of novel heavy metal complexes of 5-amino-1, 10-phenanthroline and 1,10-phenanthroline

Novel heavy metal complexes: Sr(5-NH₂-phen)₄(NO₃)(OH)(H₂O)₂ (1) (synthesized via a static self-assembly process) and Sn(phen)(NO₃)(OH)(H₂O) (2), Sn(5-NH₂-phen)(OH)(Cl)(H₂O) (3), Pb(5-NH₂-phen)(NO₃)₂(H₂O) (4) (obtained via metal competitive reactions under mild conditions) were reported. The coordination compounds were characterized by elemental analysis, FTIR-spectroscopy and FAB-mass spectrometry. Their cytotoxicity was measured by MTS-test towards human tumour (MDA-MB-231, HT-29, HeLa, HepG2) and non-tumour diploid (Lep-3) cell lines. The most pronounced cytotoxic effect on all cancer lines showed 1 and 4 at their high concentrations as well as 1 at its lower ones (≤ 4×10⁻² mg). Therefore, strontium complex of 5-amino-o-phenanthroline (1) exhibited the widest antitumour spectrum activity, having no toxicity to non-tumour cells at quantities ≤ 4×10⁻² mg. The computed EC₅₀ values of 1–4 against MDA-MB-231, HT-29, HeLa, HepG2 varied from 1.40×10⁻³ to 6.31×10⁻⁶ M. Towards Lep-3 substances 2–4 showed IC₅₀ 7.52×10⁻⁴ − 0.44 M. Substance 1 possess EC₅₀=1.26×10⁻⁷ M to the non-tumour cells.      

Antioxidant,Antimicrobial and Antitumor Studies of Transition Metal Complexes Derived from N-(2-Aminoethyl)-1,3-Propanediamine with DFT Calculations and Molecular Docking Investigation

New expected biologically active complexes for some of the first (Mn (II), Ni (II), Cu (II) and Zn (II)) and second (Rh (III) and Cd (II)) transitional metals rows with N-(2-Aminoethyl)-1,3-propanediamine as a ligand (AEPD)have been synthesized. All synthesized complexes were formed with 1:1 (metal: AEPD) stoichiometry except Ni (II) 1:2 (Ni: AEPD). The compounds were characterized by different analysis tools such as; elemental analysis, Fourier transform infrared (FTIR), ¹H-NMR, mass spectra, thermal analysis, electronic spectra, magnetic measurement and molar conductance techniques. AEPD ligand interacted with all metal ions as tridentate ligand by using the nitrogen atoms. On the other hand, density functional theory (DFT) calculations have been performed to confirm the optimized geometrical structures for both AEPD and its complexes. Furthermore, coordination compounds were screened for their potential antibacterial activities against six pathogenic bacteria as well as one kind of fungi in comparison to standard antibiotics by agar well diffusion method. The results show that most of the complexes exhibit antibacterial and antifungal activities against these organisms. Rh (III)-AEPD complex exhibited the strongest antibacterial effect followed by the Cd (II) complex but as antifungal agents Cd (II) was the first and the second was Rh (III). Also, the anticancer activity was screened for these metal complexes against growth of human liver cancer HEPG2 tumor cell line and this inhibition activity of Cd (II) chelate was noticed to be more active with lowest IC₅₀ than that of all other synthesized complexes. Unfortunately, Mn (II) and Rh (III) chelates lacked anticancer activity. The docking active sites interactions were evaluated using the selected protein for anticancer activity. Finally, antioxidant activity was studied. Mn (AEPD) showed maximum activity followed by complex of Rh (III).     

Synthesis and NMR characterization of cobalt(III) complexes with triethylenetetramine, 2,2-bipyridine and 1,10-phenanthroline

The compounds α-cis?[Co(trien)(bipy)]Cl₃ and α-cis?[Co(trien)(phen)]Cl₃ were synthesized and characterized by one- and two-dimensional NMR spectroscopy. Compared to α-cis?[Co(trien)(NO₂)₂]Cl, the proton spectra of these two complexes were spread to a wider spectral width. With the aid of two-dimensional experiments, it was possible to assign three multiplets to specific protons, and the remaining multiplet was found to arise from overlap of three separate resonances.     

Bis-dioxomolybdenum (VI) oxalyldihydrazone complexes: Synthesis,characterization, DFT studies,catalytic epoxidation potential,molecular modeling and biological evaluations

Two cis-bis-dioxomolybdenum oxalylsalicylidenedihydrazone complexes (MoO₂L1 and MoO₂L2) were synthesized via the complexation of dioxomolybdenum (VI) acetylacetonate with oxalylsalicylidenedihydrazone (H₂L1) and p-sodium sulfonate oxalylsalicylidenedihydrazone (H₂L2) bis-Schiff base chelating ligands, respectively. The structures of the newly synthesized complexes were confirmed by ¹H- and ¹³C-NMR, IR, ultraviolet–visible and mass spectra, as well as elemental analyses (EA) and conductivity measurements. The spectrophotometric continuous variation method revealed the formation of 2: 1 (metal: ligand molar ratios). DFT studies were applied for the ligands and their Mo-chelates. Interestingly, the bis-MoO₂(VI) oxalyldihydrazone complexes showed remarkable catalytic sufficiency towards the selective (ep)oxidation of 1,2-cyclooctene, benzyl alcohol and thiophene using H₂O₂ or tert-butyl hydroperoxide (tBuOOH) at 85 °C. Under aqueous conditions, the MoO₂L2 (with p-sodium sulfonate substituent) exhibited superior that of the MoO₂L1 (without p-NaSO₃―group), highlighting the role of sodium sulfonate substituent in the catalytic progress of the Mo-chelate. The ligands (H₂L1 and H₂L2) and their corresponding Mo-complexes (MoO₂L1 and MoO₂L2) were assessed for their antitumor and antimicrobial activities. Furthermore, the antioxidant activity was also evaluated using the 2,2-diphenyl-1-picrylhydrazyl (DPPH) and superoxide dismutase (SOD) assays. The binding nature between the Mo-complexes and calf thymus DNA (ctDNA) was also studied within spectroscopic and hydrodynamic techniques.     

Synthesis,structures, photophysical properties,and catalytic characteristics of 2,9-dimesityl-1,10-phenanthroline (dmesp) transition metal complexes

The syntheses of the 2,9-dimesityl-1,10-phenanthroline ( dmesp ) metal complexes, [Cu(dmesp)(MeCN)]PF₆ ( 1 ), [Cu(dmesp)₂]PF₆ ( 2 ), Fe(dmesp)Cl₂ ( 3 ), Co(dmesp)Cl₂ ( 4 ), Ni(dmesp)Cl₂ ( 5 ), Zn(dmesp)Cl₂ ( 6 ), Pd(dmesp)MeCl ( 7 ), Cu(dmesp)Cl ( 8 ), and Pd(dmesp)₂Cl₂ ( 9 ), in good to high yields are described. These complexes were characterized by ¹H and ¹³C NMR spectroscopy, HR–MS (ESI and/or APPI), and elemental analysis (CHN). The solid-state structures of complexes 1 – 8 were determined by single-crystal X-ray analysis and their photophysical properties were also characterized. To demonstrate the versatility of this new platform, complexes 3 – 5 , 8 , and 9 were employed in the catalytic oligomerization of ethylene using modified methyl aluminoxane (MMAO) as the cocatalyst, where Co(II) and Ni(II) complexes ( 4 and 5 , respectively) were found to exhibit moderate selectivity for catalytic dimerization of ethylene to butenes over tri- or tetramerization. Complex 8 is an effective catalyst of both the commonly encountered “click” reaction and amine arylation chemistries. Complexes 6 and 9 were found to be excellent catalysts for Friedel-Crafts alkylation and Suzuki-Miyaura coupling, respectively.     

3-D Hydrogen-bonded networks of metal complexes with chelidamic acid and 1,10-phenanthroline: syntheses,structures, and optical properties

The title complexes, (C₁₂H₈N₂) ? [La(C₇H₃NO₅)(C₇H₄NO₅) ? 3H₂O] ? 1.75H₂O (1), (C₁₂H₈N₂) ? [Pr(C₇H₃NO₅)(C₇H₄NO₅) ? 3H₂O] ? 2H₂O (2), (C₁₂H₈N₂)[Nd(C₇H₃NO₅)(C₇H₄NO₅) ? 3H₂O] ? 2.25H₂O (3), and (C₁₂H₈N₂) ? [Fe(C₇H₃NO₅)(C₇H₄NO₅)] ? 2H₂O (4), were synthesized and characterized by single-crystal X-ray diffraction. The crystal structures of 1–3 reveal that they are isomorphous, among which the metal atoms are all nine-coordinate with distorted tricapped trigonal prismatic coordination geometries. The Fe is six-coordinate with a distorted octahedron by two chelidamic acid ligands in 4. Complexes 1–4 are formed into 3-D networks by H-bonds and π–π stacking interactions. The fluorescence spectra of 1–3 were investigated and all exhibit strong luminescence.     

Thermal decomposition of metal complexes: II. Mixed complexes of iron(II) iodide with 1,10-phenanthroline,and 4,7-disubstituted-1,10-phenanthrolines

The thermal behavior of the Fe(II) iodide mixed complexes with 1,10-phenanthroline and 4,7-disubstituted phenanthrolines in nitrogen atmosphere is investigated.In order to determine to what extent small changes in ligand field symmetries influence the “activation energy” E_a, this energy is determined. The results are discussed in relation to the changes of the σ and π bonds.     

Synthesis of mixed-ligand complexes of VO2+ and VO3+ incorporating hydrazone, 1,10-phenanthroline and 8-hydroxyquinoline

2-Aminobenzoylhydrazide (abh) reacts with equimolar amounts of either [V^IVO(acac)₂] or [V^IVO(bzac)₂] (where acac^? and bzac^? are the monoanionic forms of acetylacetone (Hacac) and benzoylacetone (Hbzac), respectively) in the presence of equimolar amounts of 1,10-phenanthroline (phen) to form the octahedral mixed-ligand complexes [V^IVO(L¹)(phen)] (1) and [V^IVO(L²)(phen)] (2), where (L¹)^2? and (L²)^2? are the dianionic forms of the 2-aminobenzoylhydrazone of acetylacetone (H₂L¹) and benzoylacetone (H₂L²). Upon substituting phen by 8-hydroxyquinoline (Hhq), pentavalent [V^VO(L¹)(hq)] (3) and [V^VO(L²)(hq)] (4) complexes were instead obtained. In the crystal structures of 3 and 4, the hydrazone ligands coordinate to the vanadium center through the enolic-O, one imine-N and amide-O in a mer geometry. The amine and the second imine nitrogen form intramolecular hydrogen bonds. Complexes 1 and 2 display quasi-reversible one-electron oxidation peaks near +0.60 V, while the pentavalent 3 and 4 exhibit quasi-reversible one-electron reduction peaks near ?0.18 V versus Ag/AgCl in CH₂Cl₂ solution. EPR spectroscopic studies on 1 and 2 suggest that the unpaired electron is present in the d_xy orbital. DFT studies for 3 indicate that the d_xy orbital of vanadium is the main contributor to the LUMO.     

Half-sandwich ruthenium(II)-arene complexes: synthesis,spectroscopic studies,biological properties,and molecular modeling

In search for antitumor metal-based drugs that would mitigate the severe side-effects of cisplatin, Ru(II) complexes are gaining increasing recent interest. In this work, we report on the synthesis, characterization (¹H- and ¹³C-NMR, FT-IR), and cytotoxicity studies of two new half-sandwich organometallic Ru(II) complexes of the general formula [Ru(η⁶-arene)(XY)Cl](PF₆) where arene?=?benzene or toluene and XY?=?bidentates: dipyrido[3,2-a:2′,3′-c]phenazine (dppz) or 2-(9-anthryl)-1H-imidazo[4,5-f][1,10]phenanthroline (aip), which are bound to Ru(II) via two phenanthroline-N atoms in a characteristic “piano-stool” configuration of Ru(II)-arene complexes—as confirmed by vibrational and NMR spectra. In addition, cytotoxic studies were performed for similar half-sandwich organometallic [Ru(η⁶-p-cymene)(Me₂dppz)Cl]PF₆ complex (Me₂dppz = 11,12-dimethyl-dipyrido[3,2-a:2′,3′-c]phenazine). This study is complemented with elaborate modeling with density functional theory (DFT) calculations, which provided insight into reactive sites of Ru(II) structures, further detailed by molecular docking on the B-DNA dodecamer, which identified binding sites and affinities: most pronounced for the [Ru(η⁶-benzene)(aip)Cl](PF₆) in both A-T and G-C regions of the DNA minor groove. Cytotoxic activity was probed versus tumor cell lines B16, C6, and U251 (B16 mouse melanoma, C6 rat glioma, U251 human glioblastoma) and non-tumor cell line HACAT (HACAT normal human keratinocytes).     

Thermal decomposition and mass spectra of mixed ligand copper(II) complexes of 1,10-phenanthroline and coumarin derivatives

Four copper(II) new mix ligand complexes of the coumarin derivative (A¹ = 7-hydroxy-10,11-dihydroindeno[5,4-c]chromen-6(9H)-one, A² = 2-bromo-7-hydroxy-10,11- dihydroindeno[5,4-c]chromen-6(9H)-one, A³ = 7-hydroxy-4-methoxy-10,11-dihydroindeno[5,4-c]chromen-6(9H)-one, and A⁴ = 5-hydroxy-8,9-dihydrobenzo[f]indeno[5,4-c]chromen-4(7H)-one) and 1,10-Phenanthroline have been synthesized. The structural interpretations were confirmed from elemental analyses, magnetic susceptibility and FAB mass spectral, as well as from IR spectral studies. From the analytical, spectroscopic, and thermal data, the stoichiometry of the mentioned complexes was found to be 1:1:1 (coumarin ligand:copper metal:1,10-Phenanthroline). The thermal stabilities of these complexes were studied by thermogravimetric (TG/DTG) and the decomposition steps of these four complexes are investigated. Kinetic parameters such as order of reaction (n) and the energy of activation (E _a) were calculated using Freeman–Carroll method. The pre-exponential factor (A), the activation entropy (S*), the activation enthalpy (H*), and the free energy of activation (G*) were calculated using Horowitz–Matzger equations. Based on the E _a values, the thermal stabilities of complexes in the decreasing order are Cu(II)-2 > Cu(II)-3 > Cu(II)-4 > Cu(II)-1.     

Synthesis,structure and luminescent properties of zinc(II) and Hg(II) complexes with substituted 1,10-phenanthroline

Two d¹⁰ group 12 metal complexes, 2-(2-methoxyphenyl)-1,10-phenanthroline zinc dichloride (2a) and 2-(2-methoxyphenyl)-1,10-phenanthroline mercury dichloride (2b) were synthesized and characterized by IR, ¹H and ¹³C NMR as well as elemental analysis. Structure of 2b in the solid state was determined by single-crystal X-ray crystallography, revealing that 2b is four-coordinate in a distorted tetrahedral geometry with the methoxy group uncoordinated. Luminescent properties of 2a and 2b in solution and the solid state were studied.     

Spectroscopic characterization,thermogravimetric and antimicrobial studies of some new metal complexes derived from4-(4-Isopropyl phenyl)-2-oxo-6-phenyl 1,2-dihyropyridine-3-carbonitrile (L)

A new series of Fe (III), Co (II), Zn (II), Y (III), Zr (IV) and La (III) complexes derived from the novel ligand 4-(4-Isopropyl phenyl)-2-oxo-6-phenyl 1,2-dihyropyridine-3-carbonitrile (L) were synthesized and characterized. The mode of bonding of L and geometrical structures of their metal complexes were elucidated by different micro analytical and spectral methods (FT-IR,UV–visible,1H NMR and Mass spectra) as well as thermal analysis (TG and DTG), and differential scanning calorimetry (DSC). The results of analytical and spectroscopic equipments revealed that L acts as bidentate through nitrogen of carbonitrile group and oxygen of keto group. The conductivity measurement results deduced that these chelates are electrolyte with 1:2 for Co (II), Zn (II), and Zr (IV) and 1:3 for Fe (III), Y (III), and La (III). The results of magnetic moment measurements supported paramagnetic for some complexes (Fe (III), Co (II) and Cu (II)) and diamagnetic phenomena for the other complexes (Y (III), Zr (IV) and La (III)). Thermodynamic parameters such as energy of activation E*, entropy ΔS*, enthalpy ΔH* and Gibss free energy ΔG* were calculated using Coats-Redfern and Horowitz-Metzeger methods at n = 1 or n#1. Some results of bioactivity tests for ligands and their metal complexes were recorded against Gram-positive, Gram-negative bacteria and antifungal. The complexes showed significant more than free ligand.