The structural and electronic properties of C24-2nBn Nn and M@ C24-2nBn Nn (M= alkaline and earth alkaline metals; n=3 and 6) molecules are studied using the Density Functional Theory (DFT). It was found that the most interaction is in M@ C24-2nBn Nn complexes (M=Be, Mg; n=3 and 6). The negative nucleus-independent chemical shifts confirm that C24-2nBn Nn (n=3 and 6) cages exhibit aromatic char...

the interaction between benzo-15-crown-5 (b15c5), dibenzo-18-crown-6 (db18c6), dibenzyl-daza-18crown-6 (dbzda18c6), n-phenyl-aza-15-crown-5 (npha15c5) and dibenzopyridine-18-crown-6 (dbpy18c6) with π-acceptor 2,3-dichloro-5,6-dicyanobenzoquinone (ddq) in chloroform solution was studied spectrophotometrically. the interaction of b15c5-ddq and db18c6-ddq caused the formation of 1:1 charge transfe...

Here, we report a new di(hydroxyphenyl)imidazolate ligand with an N2O2 donor set synthesized by modified Debus–Radziszewski procedure. Its binuclear nickel(II) complexes feature weak antiferromagnetic interaction J12 = −3.16 cm−1 between the two ions identified magnetometry measurements. As follows from cyclic voltammetry experiments and DFT calculations, they undergo ligand-centered oxidation ...

The asymmetric unit of the title compound, [FeRuCl(C(5)H(5))(C(10)H(14))(C(37)H(31)P(2))]PF(6), contains two independent, geometrically similar Ru(II) complexes of a chiral ferrocenyldiphosphane with piano-stool coordination through the η(6)-bound p-cymene ligand, two chelating phospho-rus donor atoms, and an exo-oriented chloride ion. The mean bond lengths of the two Ru complexes are Ru-C = 2....

The asymmetric unit of the title compound, [PtCl(4)(C(12)H(8)N(2))]·0.5CH(3)CN, contains two crystallographically independent Pt(IV) complexes with very similar geometry and one solvent mol-ecule. In the complexes, each Pt(IV) ion is six-coordinated in a distorted octa-hedral environment by two N atoms of the 1,10-phenanthroline ligand and four Cl atoms. Because of the different trans effects o...

A novel polyzwitterion possessing weak ionic groups could be efficiently synthesized from cellulose phenyl carbonate. Polyanion, polycation, and polyzwitterion are accessible by orthogonal removal of protecting groups. The molecular structure was proofed by FTIR- and NMR spectroscopy. Characteristic properties of the cellulose derivatives, e.g., acid dissociation constants, isoelectric point an...

Background: It has been expected that AS1411 aptamer could work against the cancer cells. Although the general information is available, there is still lack of details for the purpose. Therefore, activity of AS1411 aptamer against the nucleolin (NCL) target of cancer cells has been investigated in current work at the molecular scale. In addition, the same features have been also investigated fo...

Two pyridine-ketoiminate-based organoboron complexes (2 and 3) were developed. 2 and 3 showed very weak emission in low-viscosity organic solvents because of the intramolecular rotation induced non-radiative process. Their emission can be dramatically enhanced by the increase in solvent viscosity or by molecular aggregation in the solid state. Moreover, 2 and 3 exhibited intense emission with h...

In this study, the role of interaction of pi electrons on the strength of simultaneous σ-hole interactions (pnicogen, chalcogen and halogen bonds) is investigated using the quantum chemical calculations. X-ben||TAZ∙∙∙Y1,Y2,Y3 complexes (X = CN, F, Cl, Br, CH3 , OH and NH2, TAZ= s-triazine and Y1,Y2 and Y3 denotes PH2F, HSF, and ClF molecules) is introduced as a model. The results show that inte...