DFT calculations, crystal structure, Hirshfeld surface analyses and antibacterial studies of a new tetrachlorocuprate salt: (C6H16N2O)[CuCl4]

Abstract

A novel tetrachlorocuprate salt (C6H16N2O)[CuCl4] was synthesized and its crystal structure determined by single crystal X-ray diffraction analysis. This compound crystallizes in the monoclinic space group Pn with unit cell parameters a = 7.71302(11), b = 6.33580(8), c = 13.10453(19)Å, = 104.9526(15)°, V = 618.710(15)Å3 and one cation and one anion in the asymmetric unit. Its crystal structure consists of [CuCl4]2-anions surrounded by [C6H16N2O]2+ cations. NHCl, NHO and OHCl hydrogen bonding interactions link the entities into a three-dimensional framework. Theoretical calculations at the DFT/B3LYP/LanL2DZ level of theory provided good consistency between the calculated and experimental vibrational spectra and with the observed geometries of the ions. Compared with reference drugs, the compound exhibited moderate activity against gram-negative bacteria, while it showed modest activity against fungal and the gram-positive strains, except for S. aureus.

A new 1D Zn(II) coordination polymer containing 2-amino-4,6-dimethoxypyrimidine ligand: crystal structure, Hirshfeld surface analysis, and physicochemical studies

“…The characteristic absorption peak at 1223 cm −1 can be associated to Ar-O-C stretching vibration. The observed bands in the 1200 -1000 cm −1 region correspond to the valence vibrations of C-C and C-N groups [48,49]. The bands in the range 1000-600 cm -1 can be attributed to the out of plane bending modes of C-H, N-H, C-C and C-N groups [50].…”

A new Organic–Inorganic hybrid compound (NH3(CH2)2C6H5)2[SnCl6]: Crystal structure, characterization, Hirshfeld surface analysis, DFT calculation, vibrational properties and biological evaluation

“…In recent years, organic-inorganic hybrids have become one of the most attractive research topics due to the possibility of integrating the advantageous properties of inorganic and organic molecules, including electrical, optical, magnetic and catalytic properties, as well as luminescence and conductivity. The selection of metals such as Tin (Sn)in medicine for example poses a key issue in terms of its toxicity in comparison with that of lead (Pb) [1][2][3][4][5][6]. Owing to their interesting structures, these composites have been intensely studied to better correlate their structure with physical properties [7][8][9].…”