The precise analysis of redox chemistry of MN4-based macrocyclic complexes is of great importance because of stabilization of unusual oxidation states of metal ions by macrocyclic ligand and thus have various applications in biochemistry, electrochemistry, electrocatalysis, pharmaceuticals etc. In this work, MN4-macrocyclic complexes of Co (II) and Ni(II) transition metal ...

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 ...

In the present study, the cooperative and diminutive interplay between halogen, hydride, and cation-σ interactions are studied in HMgH···Li+(Na+)···NCCl, Li+(Na+)···HMgH···ClCN and HMgH···ClCN···Li+(Na+) complexes by means of ab initio calculations. To better understand the cooperative or diminutive effects in the ternar...

Lanthanide(III) chloro complexes of 4[N-(4’-hydroxy-3’-methoxybenzalidene) amino] antipyrine semicarbazone (HMBAAPS) (I) and 4[N-(3’,4’,5’-trimethoxybenzalidene) amino] antipyrine semicarbazone (TMBAAPS) (II) with the general composition LnCl3.2L (Ln = La, Pr, Nd, Sm, Gd, Tb, Dy or Ho; L = HMBAAPS or TMBAAPS) are reported. All the complexes were synthesized in ethanolic medium and refluxed the ...

We report thermal, X-ray diffraction (XRD) and cytotoxicity studies of complexes of fluconazole (FCZ) with Cu (II), Fe(II), Cd(II), Co(II), Ni(II), and Mn(II). From XRD measurements, FCZ and its metal complexes were identified as polycrystalline. Marked differences in the X-ray patterns of drug and its metal complexes revealed that the complexes are indeed different compounds and not just the m...

new diorganotin(iv) complexes of the type ph2snl2, bu2snl2 and me2snl2 of the ligands 2-thioacetic-5-phenyl-1,3,4-oxadiazole (hl1) and benzamidophenylalanine (hl2). have been synthesized and characterized by physico-chemical techniques such as (elemental analysis, and electrolytic conductance) and spectral uv-visible, ir and 1h, 13c and 119sn nmr). monomer structures for the complexes, bidentat...

Formation of the molecular complexes between meso-tetraphenylporphyrin (TPP) and the p-acceptors 2,3-dichloro-5,6-dicyanobenzoquinone (DDQ) and tetracyanothylene (TCNE) in chloroform solution was investigated spectrophotometrically. The formation constants of the resulting 1:1 molecular complexes were determined using the Benesi-Hildebrand and Nash methods. The TPP-DDQ pro...

The synthesis, characterization and quantum-chemical investigations of two new Co(II) complexesderived from fluorescent benzimidazoles have been reported. Two new fluorescentheterocyclic ligands were synthesized from the reduction of imidazo[4',5':3,4]benzo[1,2-c]isoxazole derivatives, and characterized by elemental analyses, IR, mass, and NMR spectra. Coordination of the bidentate ligands ...

We present detailed theoretical studies of the H-bonded complexes formed from interaction between 5-fluorouracil and various six-membered cyclic nitrosamine compounds. In this study, an investigation on intermolecular interactions in X-NU (X = CH2, SiH2,BH, AlH, NH, PH, O and S) complexes is carried out using density functional theory. The calculations are conducted on B3L...