Ultrasound-assisted synthesis of two novel [CuBr(diamine)2·H2O]Br complexes: Solvatochromism, crystal structure, physicochemical, Hirshfeld surface thermal, DNA/binding, antitumor and antibacterial activities

Abstract

Two new hydrated monocationic Cu(II) complexes with 1,3-propylenediamine and 1,2-ethylenediamine of general formula [CuBr(N-N)·HO]Br were prepared. The complexes were identified by means of several spectroscopic tools (Uv-visible, IR and MS), thermally (TG/DTA) and CHN-elemental analysis. The three dimensional structure for complex A and B was provide by X-ray diffraction studies and showed the Cu(II) ion as 4 + 1 + 1 coordinated, four nitrogen atoms of the diamine ligands, one bromide ion and one HO semi-coordinated to the Cu(II) center, a typical trans effect is clearly observed in the two complexes. The molecular crystal structures are linked via several H-bonds like N_H…Br and N_H…O. Additionally, intra-molecular H-bonds of kind C_H…Br is observed; these interactions lead to crystal structure three dimensional architecture packing. Hirshfeld surfaces (HSA) analysis was served to figure out the inter-contacts and fingerprints atoms percentage. DNA-binding, antitumor and antibacterial effectiveness of the desired complexes were evaluated.

Synthesis and amide imidic prototropic tautomerization in thiophene-2-carbohydrazide: XRD, DFT/HSA-computation, DNA-docking, TG and isoconversional kineticsviaFWO and KAS models

“…4b), which built a 3D network around the center molecule. 2,[30][31][32][33][34][35] The shortest H-bonds are identied as C]O/H-N type with 2.138 A length, followed by two -N-H/N types with 2.336 and 2.546 A which is consistent with the XRD result. No true C-H/S thiophene H-bond was detected by the Hirshfeld surface; meanwhile, XRD analysis reected such bond as H-bond with 2.993 A bond lengths.…”

“…6d, the small bathochromic shi ($5 nm) detected between exp./DFT can be resonated to solutesolvent interactions behavior. 17,[30][31][32][33][34][35] NPA and Mulliken charges play a critical role in theoretical quantum-charge distribution; it revealed information about electrophilic and nucleophilic sited on molecule. 17,30 B3LYP/6-31G(d) Mulliken population and NPA charge analysis of the desired compound were illustrated in Fig.…”

Inermolecular interaction in [C6H10N3]2[CoCl4] complex: Synthesis, XRD/HSA relation, spectral and catecholase catalytic analysis

“…To obtain additional information on the role played by intermolecular interactions within the crystal, a Hirshfeld surface analysis was performed [29][30][31][32]. The results are illustrated in Fig.…”

Synthesis of Novel Tetra(µ3-Methoxo) Bridged with [Cu(II)-O-Cd(II)] Double-Open-Cubane Cluster: XRD/HSA-Interactions, Spectral and Oxidizing Properties

“…The surface was mapped to obtain more interaction information on the molecule and its surrounding molecules in the crystal lattice that played critical roles in stabilizing the structural formula via short intermolecular forces reflected by red spot sizes on the normalized d norm [36][37][38][39][40][41]. The results illustrated in Figure 3 showed that the values of HS with three-dimensional shape and cave centers and shape ranged from 0.723 to 1.874 a.u.…”