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A new Zn(II) complex with the monodentate ligand 2,6-dimethylpyrimidin-4-(1H)-one, [ZnCl(C6H8N2O)2H2O]NO3.H2O, has been prepared and characterized by single crystal X-ray diffraction, elemental analysis, CP-MAS NMR and IR spectroscopy. The Zn(II) cation is tetracoordinated, in a distorted tetrahedral fashion, by two nitrogen atoms of two organic ligands, one water oxygen atom and one chlorine atom. In the atomic arrangement, the [ZnCl(C6H8N2O)2H2O] + neighbor complexes are connected to each other via O-H….O, O-H…Cl and N-H…O hydrogen bonds to form a ribbon running along the b-axis direction. The ribbons are interconnected by the nitrate anions via O-H…O and N4-H…O hydrogen bonds to form layers parallel to (102) plane. Intermolecular interactions were investigated by Hirshfeld surfaces. Globally, the structure is maintained primarily by the metal atom coordination as well as strong and weak (O,N,C)-H…O hydrogen bonds and C-H… interactions. Besides a few strong electrostatic interactions (coordination and H-bonds), the nitrate and chloride anions are surrounded by many electropositive CH3 groups. The 13 C and 15 N CP-MAS NMR spectra are discussed and the vibrational absorption bands were identified by infrared spectroscopy. Electronic properties such as HOMO and LUMO energies were derived.

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No abstract

The structure of the new salt 1‐(o‐tolyl)biguanidium chloride, C9H14N5+·Cl−, has been determined by single‐crystal X‐ray diffraction. The salt crystallizes in the monoclinic space group C2/c. In this structure, the chloride and biguanidium hydrophilic ions are mostly connected to each other via N—H…N and N—H…Cl hydrogen bonds to form layers parallel to the ab plane around y = and y = . The 2‐methylbenzyl groups form layers between these layers around y = 0 and y = , with the methyl group forming C—H…π interactions with the aromatic ring. Intermolecular interactions on the Hirshfeld surface were investigated in terms of contact enrichment and electrostatic energy, and confirm the role of strong hydrogen bonds along with hydrophobic interactions. A correlation between electrostatic energy and contact enrichment is found only for the strongly attractive (N—H…Cl−) and repulsive contacts. Electrostatic energies between ions reveal that the interacting biguanidium cation pairs are repulsive and that the crystal is maintained by attractive cation…Cl− dimers. The vibrational absorption bands were identified by IR spectroscopy.