Two new different-bond-type hybrid compounds, (Hg6P4Cl3)(PbCl3) (1) and (Hg23P12)(ZnCl4)6 (2), with supramolecular interactions between host and guest moieties, which based on metal-pnicogen, pnicogen-pnicogen, and metal-halogen bonds were obtained by solid-state reactions. Compounds 1 and 2 show large second-harmonic-generation (SHG) activity and are transparent in the wide mid-IR region, prov...

In the title compound, C24H18Cl2N2O5, the quinoline and quinolinone moieties are nearly perpendicular to each other, forming a dihedral angle of 82.36 (3)°. In the crystal, mol-ecules form a halogen bond between a Cl atom of a quinolinone moiety and the N atom of the quinoline moiety of the inversion equivalent [Cl⋯N = 3.106 (3) Å]. The mol-ecules also form two kinds of C-H⋯O hydrogen-bonded ce...

In this research at the first Promethazine drug and its fullerene derivative were optimized. NMR calculations for the complexes were carried out at the B3LYP/6-31G*quantum chemistry level. Promethazine is not used as an antihistaminic drug for anyone. In the pharmaceutical composition of promethazine (RS) - N, N-dimethyl-1- (10H-Phenothaiazin-10 yl) -propen-2-amino, two aromatic rings In this s...

The title compound, C6H10Cl4, adopts a geometric arrangement with two C-Cl bonds anti-periplanar to C-H bonds and the other two anti-periplanar to C-C bonds. While minimising steric replusion, this arrangement still gives rise to some intramolecular C-H⋯Cl contacts. In the crystal, mol-ecules are connected into a three-dimensional architecture via further C-H⋯Cl contacts.

Clonidine has two aromatic rings in which halogens are attached to one ring in this study, both in drug state and in fullerene nanostructure, and by changing the type of halogen at the * HF / 6-31G level and in The gas phase was first optimized and then the NBO calculations were performed. The results obtained in N61, N63 and N5, N3 indicate the highest rhizanese energy and load transfer that, ...

The asymmetric unit of the title co-crystalline adduct, 1,3,6,8-tetra-aza-tri-cyclo[4.4.1.13,8]dodecane (TATD)-4-iodo-phenol (1/2), C8H16N4·2C6H5IO, comprises a half mol-ecule of the aminal cage polyamine plus a 4-iodo-phenol mol-ecule. A twofold rotation axis generates the other half of the adduct. The components are linked by two inter-molecular O-H⋯N hydrogen bonds. The adducts are further l...

The structure of the title compound, (C(24)H(20)P)(2)[Te(2)I(6)], is composed of discrete PPh(4) (+) cations and centrosymmetric [Te(2)I(6)](2-) anions. The tellurium(II) atom shows a sligthly distorted square-planar TeI(4) geometry and is coordinated to two bridging and two terminal iodine atoms. The planar [Te(2)I(6)](2-) ions are isolated by the cations and no inter-molecular tellurium-halog...

A series of eight new Hg(II) complexes based on the L4-X ligands, where L is (E) -4-halo-N-(pyridin-4-ylmethylene)aniline, were synthesized and characterized and their supramolecular crystal structures were studied by different geometrical and theoretical methods. Our study reveals the role of weak intermolecular interactions involving halogens, such as C–H∙∙∙X hydrogen bonds (in the cases of 1...