Density functional theory (DFT) with B3LYP level and 6-311G[Formula: see text] basis sets for light atoms like N and O and SDD basis sets for heavy atoms like Sn is used to examine the interaction of tin dioxide nanocrystals with nitrogen dioxide as a function of temperature from 273[Formula: see text]K to 373[Formula: see text]K through a Gaussian 09W software program. Gibbs free energy, enthalpy, and entropy of activation and reaction are calculated. The situation of transition of SnO₂ clusters toward nitrogen dioxide is investigated. According to the findings, the activation energy of SnO₂ clusters with nitrogen dioxide increases as the temperature rises (in negative value). Gauss view 0

A new series of transition metal complexes of Cu(II), Ni(II), Co(II) and Fe(III) have been synthesized from the Schiff base (L1) and (L2) derived from Semicarbazide hydro chloride and 4-chlorobenzaldehyde or 4-bromobenzaldehyde. The structural features have been arrived from their elemental analyses, magnetic susceptibility, molar conductivity, IR, UV-Vis. and 1H NMR spectral studies. The data show that the complexes have composition of [M(L)2](NO3)2 and [Fe(L)2 (NO3)2](NO3) where the M=Co(II),Ni(II) and Cu(II) ;L=L1and L2 type. The magnetic susceptibility and UV-Vis spectral data of the complexes suggest a square planer geometry for Co(II) and Cu(II) but Fe(III) octahedral geometry and Ni(II) tetrahedral geometry around the central metal i

A new Azo‐Schiff base ligand L was prepared by reaction of m‐hydroxy benzoic acid with (Schiff base B) of 3‐[2‐(1H–indol‐3‐yl)‐ethylimino]‐1.5‐dimethyl‐2‐phenyl‐2,3‐dihydro‐1H‐pyrazol‐4‐ylamine. This synthesized ligand was used for complexation with different metal ions like Ni(II), Co(II), Pd(II) and Pt(IV) by using a molar ratio of ligand: metal as 1:1. Resulted compounds were characterized by NMR (¹H and ¹³C), UV–vis spectroscopy, TGA, FT‐IR, MS, elemental analysis, magnetic moment and molar conductivity studies. The activation thermodynamic parameters, such as ΔE*, ΔH^*, ΔS^*, ΔG^*and

A series of new compounds including p-bromo methyl pheno acetate [2]. N-( aminocarbonyl)–p-bromo pheno acetamide [3] , N-( aminothioyl) -p-bromo phenoacetyl amide [4], N-[4-(p-di phenyl)-1,3-oxazol-2-yl]-p-bromopheno acetamide [5],N-[4-p-di phenyl]-1,3-thiazol-2-yl-p-bromo phenoacet amide [6], p-bromopheno acetic acid hydrazide [7] , 1-N-(p-bromo pheno acetyl)-1,2-dihydro-pyridazin-3,6- dione [8], 1-N-(p-bromo pheno acetyl)-1,2-dihydro-phthalazin-3,8- dione[ 9], 1-(p-bromo pheno acetyl)-3-methylpyrazol-5-one [10] and 1-(p-bromo phenol acetyl)- 3,5-dimethyl pyrazole [11] have been synthesized. The prepared compounds were characterized by m.p.,FT-IR and 1H-NMR spectroscopy. Also ,the biological activity was evaluated .

The azo ligand obtained from the diazotization reaction of 2-aminobenzothiazole and 4- nitroaniline yielded a novel series of complexes with Co(II), Ni(II), Cu(II), and Zn(II) ions. The complexes were investigated using spectral techniques such as UV-Vis, FT-IR, 1H and 13C NMR spectroscopic analyses, LC-MS and atomic absorption spectrometry, electrical conductivity, and magnetic susceptibility. The molar ratio of the synthesized compounds was determined using the ligand exchange ratio, which revealed the metal-ligand ratios in the isolated complexes were 1:2. The synthesized complexes were tested for antimicrobial activity against S. aureus, E. coli, C. albicans, and C. tropicalis bacterial species. Additionally, their binding affinities we

A new ligand [N-(3-acetylphenylcarbamothioyl)-4-methoxybenzamide](MAA) was synthesized by reaction of 4-methoxybenzoylisothiocyanate with 3-aminoacetophenone,The ligand was characterized by elemental microanalysis C.H.N.S, FT-IR, UV-Vis and 1H,13CNMR spectra, some transition metals complexes of this ligand were prepared and characterized by FT-IR, UV-Vis spectra, conductivity measurements, magnetic susceptibility and atomic absorption, From obtained results the molecular formula of all prepared complexes were [M(MAA)2(H2O)2]Cl2 (M+2 =Mn, Co, Ni, Cu, Zn, Cd and Hg),the proposed geometrical structure for all complexes were octahedral

A new ligand ( 4- methoxy benzoyl ) carbamothioyl ) Glycine (MCG) is synthesized by reaction of (4- methoxy benzoyl isothiocyanate) with Glycine(1:1). It is characterized by micro elemental analysis (C.H.N.S.), FT-IR, (UV-Vis) and 1H and 13CNMR spectra. Some metals ions complexes of this ligand were prepared and characterized byFT-IR,UV-Visible spectra, conductivity measurements, magnetic susceptibility and atomic absorption. From results obtained, the following formula [M(MCG)2] where M2+ = Mn, Co, Ni, Cu, Zn, , Cd and Hg, the proposed molecular structure for these complexes as tetrahedral geometry, except copper complex is has square planer geometry.

Implementations of Transition Metal complexes of shiff Base Derived Ampyrone