The asymmetric unit of the title compound, C(16)H(34)N(4) (2+)·2I(-)·2H(2)O, contains one half-cation, one iodide anion and one water mol-ecule. The cation has crystallographically imposed centrosymmetric symmetry. Despite some differences in the unit-cell dimensions, packing analysis on a cluster of 15 cations and a comparison of the hydrogen bonding suggests that this compound is isostructura...

In the title compound, C13H13NO4, the asymmetric unit contains four independent mol-ecules, each exhibiting an intra-molecular N-H⋯O hydrogen bond. The ethyl group in one of the four mol-ecules is disordered, with a refined occupancy ratio of 0.295 (16):0.705 (16). A face-to-face stacking inter-action is found between the benzene rings of the quinoline units of two of the mol-ecules [centroid-c...

Osmolytes are an integral part of living organism, e.g., the kidney uses sorbitol, trimethylglycine, taurine and myo-inositol to counter the deleterious effects of urea and salt. Therefore, knowing that the osmolytes' act either directly to the protein or mediated through water is of great importance. Our experimental and computational results show that protecting osmolytes, e.g., trimethylglyc...

In the crystal structure of the title compound, [Co(C(7)H(6)N(2))(2)(H(2)O)(4)]Cl(2), the Co(II) cation lies on an inversion center and is coordinated by two 2-amino-benzonitrile ligands and four water mol-ecules in a distorted octa-hedral geometry. The Cl(-) counter-anion links with the complex cations via O-H⋯Cl and N-H⋯Cl hydrogen bonding. Inter-molecular O-H⋯N hydrogen bonding links the com...

In the mononuclear title compound, [Ni(C(8)H(7)O(2))(2)(C(3)H(4)N(2))(2)(H(2)O)], the Ni(II) atom is coordinated by three carboxylate O atoms (from a bidentate 4-methyl-benzoate ligand and a monodentate 4-methyl-benzoate ligand), two N atoms (from two imidazole ligands) and a water mol-ecule in an octa-hedral geometry. Inter-molecular O-H⋯O hydrogen-bonding inter-actions lead to infinite chains...

Boron complexes of calix[4]phyrins (1.1.1.1) were prepared by reacting the free-base ligands with BF3·Et2O. The reaction conditions can be efficiently tailored to produce mono- or di-boron calixphyrins. Mono-BF2 calixphyrins with boron coordinating to either the dipyrrin, BF2[H(Calix)], or dipyrromethane, BF2[H(Calix)] and BF2[H2(Calix)]+, bonding sites were isolated. The dipyrromethane isomer,...

In the title compound, C(7)H(8)N(2)O(5)S·C(2)H(6)O, the dihedral angle between the aromatic ring and the nitro group is 8.78 (9)° and the S atom is displaced by 0.226 (3) Å from the plane of the aromatic ring. In the crystal, the ethanol mol-ecule is involved in hydrogen bonding to two separate sulfonamide mol-ecules, as a donor in an O-H⋯O inter-action and as an acceptor in an N-H⋯O inter-acti...

DNA oligomers can form silver-mediated duplexes, stable in gas phase and solution, with potential for novel biomedical and technological applications. The nucleobase-metal bond primarily drives duplex formation, but hydrogen (H-) bonds may also be important for structure selection and stability. To elucidate the role of H-bonding, we conducted theoretical and experimental studies of a duplex fo...

IR spectroscopic experiments and theoretical DFT computations reveal the effects of aromatic substituents on π-hydrogen bonding between monosubstituted phenol derivatives and benzene. Simultaneous formation of two π-hydrogen bonds (red-shifting O-H···π and blue-shifting ortho-C-H···π) contribute to the stability of these complexes. The interaction of the acidic phenol O-H proton-donating group ...

Magnesium is considered one of the most promising materials for reversible hydrogen storage, because it has high storage capacity. However, the high thermodynamic stability of magnesium hydride is unfavorable for dehydrogenation processes. Understanding the bonding nature of Mg and H is essential for improving its dehydrogenation performance. Therefore, the charge density distribution in MgH2 w...