Bis[N-(3-aminopropyl)propane-1,3-diamine-κ3N,N′,N′′]cadmium nitrate perchlorate

The title complex, [Cd(C6H17N3)2](ClO4)(NO3), was synthesized by the reaction of Cd(NO3)2·4H2O, bis(3-aminopropyl)amine and sodium perchlorate in methanol. The asymmetric unit of the title complex consists of one Cd2+ cation, two tridentate bis(3-aminopropyl)amine ligands, one nitrate anion and one perchlorate anion. The Cd2+ cation is coordinated by six N atoms of the bis(3-aminopropyl)amine ligands in a slightly distorted octahedral coordination geometry. In the crystal, molecules are held together by an intricate network of N—H...O interactions. One of the two amine ligands was found to be disordered over two sets of sites, with a ratio of 0.802 (3):0.198 (3), similarly to the nitrate anion, with a ratio of 0.762 (10):0.238 (10)

Theoretical investigation of molecular interactions between sulfur ylide and hypohalous acids (HOX, X═F, Cl, Br, and I)

<p>In the present study, the complexes of sulfur ylide (SY) with hypohalous acids (HOX; X═F, Cl, Br, and I) were theoretically studied using the MP2/aug-cc-pVTZ computational level. Four types of structures were obtained for these complexes including two kinds of hydrogen bonds (HBs) (SY: HOX─I and SY: HOX─II) and two kinds of halogen bonds (SY: XOH─I and SY: XOH─II). According to the energetic results, the SY:XOH─I complexes are stronger for X═Br and I, while the SY:HOX─I complexes are favorable for X═Cl and Br; also, the SY:HOX─II complexes are stronger than SY:XOH─II except for SY:IOH─II, which is stronger than its counterpart (SY:HOI─II). Moreover, on comparing SY:HOX─I and II HBs complexes, the former is more stable than the latter, while between the SY:XOH─I and II halogen bond complexes (X═Cl, Br, and I), the SY:XOH─I ones are more stable. The strength, properties, and nature of interactions were also analyzed using the natural bond orbital and atoms in molecules theories.</p

CCDC 610457: Experimental Crystal Structure Determination

An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures

Complexation of 1,3-Dimorpholinopropane with Hg(II) and Zn(II) Salts: Syntheses, Crystal Structures and Antibacterial Studies

WOS: 000359393900002Two Hg(II) (1) and Zn(II) (2) complexes with general formulation M(DMP)Cl-2 where DMP=1,3-dimorpholinopropane were synthesized and structurally characterized by physicochemical methods and single crystal X-ray diffraction. An X-ray structural analysis shows that in both complexes Hg and Zn are coordinated by two nitrogen and two chlorine atoms in a form of distorted tetrahedron. The ligand and related complexes have antibacterial activity against three Gram-positive bacteria (S. epidermidis ATCC 25923, E. faecalis ATCC 23212 and S. epidermidis ATCC 34384), and also against the three Gram-negative bacteria (E. coli ATCC 25922, P. aeruginosa ATCC 27853 and K. pneumonia ATCC 70063). The results revealed that in some cases the antibacterial activity of Hg(II) complex exceeded the one of sulfisoxazole used as a standard. CCDC: 957542, 1; 957846, 2.Czech Science FoundationGrant Agency of the Czech Republic [14-03276S]Crystallography part was supported by the project (No.14-03276S) of the Czech Science Foundation