The 1, 3-bis(trimethyl silyl)ether of p-tert-butyl calix[4]arene, Rt-Bu)Ca1ixTMS21112, has beensynthesized and used as a dianionic ligand for "Sn". The complex of [(t-Bu)Ca1ixTMS2]Snexhibits exo and endo isomerism. The structural properties of [(Rp)Ca1ixTMS2]Sn, (Rpara= H,CH3, t-Bu) and the inter conversion of exoendo isomers were investigated by using of SCF-MOPM3 method.

In this study, the complexation of 2,3-dihydro-1H-phenothiazine-4(5aH)-one with 14 various cations were investigated by density functional theory. At the outset, the structures of the ligand, different cations and their derived complexes were optimized geometrically. Then, IR calculations were performed on them in order to acquire the formation enthalpy and Gibbs free energy values. The obtaine...

2-(Methylamino) pyridine (HMAP) reacts with MeLi in THF and generates the lithium salt (LiMAP). Further reaction of [Cu(TMEDS)2][CuCl2] (TMEDA=tetramethylethylenediamine) with one equivalent of this ligand in THF leads to the formation of a yellow dimeric Cu(I) complex, [Cu(MAP)]2. Analytical data, molecular weight, and magnetic susceptibility measurements, ...

In this report, using the ab initio method of stability and electron-orbital properties of the complex (2,66-diaminopyridinium bis (4-hydroxy-pyridine-2, 6-dicarboxylate) dihydrate chromate III) with a change of ligand at position 17 It has been studied with ligands such as F, Cl, Br,,, and. The results indicate changes in energy levels, bipolar moments, and sustainability rates due to these ch...

Flibanserin is a novel antagonist small molecule to treat the hypoactive sexual desire disorder (HSDD) in the premenopausal women. The present article is related to the structural and electronic properties study and docking analysis of the title compound with 5-hydroxytryptamine 2A (5-HT2A) serotonin receptor. To access these aims, the molecular structure of the said compound was optimized usin...

A novel polyfunctional dipodal ligand, L = N,N'-bis[2-[(2-hydroxy-1-naphthyl)methyleneamino]ethyl]propanediamide (DOTA2HNAP) was developed and characterized through elemental and spectral analyses. The complexation behavior of the ligand was investigated with Co2+, Cu2+, and Zn2+ metal ions by potentiometric and spectrophotometric methods in H2O-D...