The Ni(II) and Zn(II) complexes with phenylpyridylformamidine (PhPyF) ligand, [Ni(PhPyF)Cl2] and [Zn(PhPyF)Cl2], have been prepared and investigated using different chemical techniques such as elemental analysis, molar conductance, FT-IR, UV-vis spectra and magnetic moment. The obtained chemical analysis data showed the formation of 1:1 (metal: ligand) ratio. The square planar and tetrahedral g...

Stabilities and quantum molecular descriptors of cyclophoshphamide (an anticancer drug)-functionalized (8,0) zigzag and (4,4) armchair carbon nanotubes (CNTs) complexes in water were studied using density functional theory (DFT) calculations. Two attachments namely the sidewall- and tip-attachments are considered for the model constructions. Calculations of the total electronic energy (Et) and ...

Density functional theory (DFT) calculations have been performed to study properties of chitosan (Chit) as a possible vehicle for carrying metformin (Met) drug. To this aim, the singular molecules of Met and Chit have been first optimized and sixteen possible bimolecular complexes have been subsequently constructed and optimized to obtaine the stabilized interacting structures. Two bimolecular ...

we have prepared and characterized a few mn (iii) complexes by using a few bidentate and tridentate ligands. spectra of the manganese (abstract we have prepared and characterized a few mn (iii) complexes by using a few bidentate and tridentate ligands. spectra of the manganese (iii) ion in a variety of molecular environments are reported . on the basis of solution spectra, some of these complex...

Stabilities and quantum molecular descriptors of cyclophoshphamide (an anticancer drug)-functionalized (8,0) zigzag and (4,4) armchair carbon nanotubes (CNTs) complexes in water were studied using density functional theory (DFT) calculations. Two attachments namely the sidewall- and tip-attachments are considered for the model constructions. Calculations of the total electronic energy (Et) and ...

the molecular geometry of complex of adenine with 8 water molecules was calculated with hartree-fock (hf). the standard 6-31g(d) basis set has been employed. the existence of c-h…o hydrogen bonds between the water molecules and the hydrophobic part of nucleobase is stablished. we optimized structures and computed interaction energies of all complexes of adenine with water molecules step by step...

Some new coordination compounds of tin(IV) having general formula [SnBu2 (L)2 ] (where L = carbohydrazone ligand) have been synthesized by the reaction of dibutyltin oxide with carbohydrazone ligands with the ratio of 1:2 (metal- ligand) using dry benzene as a reaction medium. The newly synthesized complexes were characterized by elemental analysis, molecular weight determinations, conductivity...