A combined experimental and computational study of supramolecular assemblies in ternary copper(ii) complexes with a tetradentate N₄donor Schiff base and halides

Abstract

Three new copper(ii) Schiff base complexes have been prepared and characterized. DFT calculations were employed to estimate the contribution of different non-covalent interactions in the extended supra-molecular networks.

Metal-mediated diradical tuning for DNA replication arrest via template strand scission

“…Obtaining crystallographic information from stable, cyclized controls is paramount for insight into the conformations of their highly reactive enediyne-containing counterparts. Within this theme, X-ray crystallographic analysis of Cu(PyBD)·2Cl reveals a five-coordinate geometry between trigonal bipyramidal and square pyramidal (τ = 0.549) containing a chloride, both imines, and one pyridine nitrogen bound in a pseudoequatorial plane with the remaining pyridine donor coordinated axially, consistent with other N 4 -chelated compounds (74,75) (Fig. 6).…”

Mono, di and trinuclear photo-luminescent cadmium(II) complexes with N2O and N2O2 donor salicylidimine Schiff bases: Synthesis, structure and self assembly

“…Among different Schiff bases, N 2 O donor salicylidimine Schiff bases [11][12][13], have widely been used by several groups to form different homo and hetero polynuclear complexes with several transition and non-transition metal ions [14][15][16][17][18][19][20]. On the other hand, there have been immense interests in studying supra-molecular structures [21]. The molecular and crystalline architectures of the complexes are modulated by hydrogen bonding [22][23][24][25][26] as well as pÁ Á Áp, C-HÁ Á Áp and anionÁ Á Áp interactions [27][28][29].…”

Modulation in π⋯π, cation⋯π and C–H⋯H–C interactions varying the counter anions in square planar nickel(II) Schiff base complexes: A combined experimental and theoretical study

“…For instance, the complexation energy computed for the dimer of n-hexane is −4.5 kcal/mol [75]. In addition, the association energies for dimers of some polyhedranes (tetrahedrane, adamantane, octahedrane, cubane and dodecahedrane) are also strong, reaching −3.0 kcal/mol for dodecahedrane [76]. To evaluate the intricate combination of C-H•••H-C and π•••π interactions observed in 2, we have used several theoretical models (using the crystallographic coordinates) that are shown in Figs.…”