A Combined Theoretical Calculation and Hirshfeld Surface Analysis of Cooperative Non‐covalent Interactions in the Crystal Packing in [Cu(L1)₂(EDA)]

Abstract

The monomeric complex [Cu(L1)2(EDA)] (I) [L1 = 2,4‐dinitrobenzoic acid, EDA = ethylenediamine), was solved in orthorhombic space group (Pbca) and characterized by elemental analysis, IR spectroscopy, powder XRD analysis, and single‐crystal X‐ray crystallography, in addition to photoluminescence and thermal stability investigation. The Cu2+ ion is connecting with two L1 through monodentate mode of coordination and two nitrogen atoms from EDA. I is associated through cooperative non‐covalent interactions, which are also responsible for the strengthening of the molecular assembly and organize it into a supramolecular 2D motif. Hirshfeld surface analysis was also applied to investigate the cooperative non‐covalent supramolecular interactions and the results were compared with the single‐crystal X‐ray diffraction data. To get clear insights into the both species, electronic properties such as HOMO‐LUMO, electronic chemical potential and other derived parameters were also highlighted using DFT calculations at M06‐2X/ 6‐31G** level of theory. The observed photoluminescence of complex I arises mainly from an excited LLCT state with small MLCT contributions (from Cu2+ to the unoccupied p orbital of L1). The presented work exhibits another example of the utility and prosperity of such kinds of subtle information and features especially, and for complex I at molecular level, generally.

The effect of structural configuration on the DNA binding andin vitroantioxidant properties of new copper(ii) N2O2Schiff base complexes

“…The red regions have negative d norm values, representing closer contacts, white regions have zero d norm values, representing the distance of contacts relatively to van der Waals separation, and blue regions have positive d norm values, representing longer contacts. 54…”

“…The red regions have negative d norm values, representing closer contacts, white regions have zero d norm values, representing the distance of contacts relatively to van der Waals separation, and blue regions have positive d norm values, representing longer contacts. 54 The 2D fingerprint plots revealed that, HÁ Á ÁH hydrogen bonding interactions play a vital role in the molecular packing system of all the complexes, and it was 41.5%, 60.1% and 59.4% for 1, 2 and 3, respectively. The analysis also showed a significant quantity of HÁ Á ÁC and CÁ Á ÁH interactions, 12.7% and 16.5% for 1, 14.7% and 17.8% for 2, and 0.4% and 11.3% for 3.…”

A Computational Scrutiny on the Stability, Structure, and Electronic Features of Alkanesulfonate Based Zincate Salts with Varying Countercations

“…Both the cations appear to be situated on the opposite sides, but in the close vicinity, of the anionic core ( ZM ) made up of metal‐ligand coordination. It is clear that the structures of R 2 ZM complexes, constructed by two tetraalkyl/ammonium cations ( R ) and the anion ( ZM ), suggest the presence of secondary interactions, (hydrogen bonding and van der Waals interactions) in addition to the primary bonds (ionic, covalent or coordinate), that are in turn responsible for the increased stability of the complexes.…”

Synthesis, crystal structure with free radical scavenging activity and theoretical studies of Schiff bases derived from 1-naphthylamine, 2,6-diisopropylaniline, and substituted benzaldehyde

“…Hirshfeld surface analysis is used to designate the surface characteristics of molecules as well as revealing the molecular interactions involved in their packing system. Information about existing interactions, either strong or weak, in crystal systems of molecules is described by performing Hirshfeld surface analysis [52]. Hirshfeld surfaces mapped with dnorm, shape index, curvedness, and 2D fingerprint plots were generated using Crystal Explorer 17.5 [53] and given in Figure 3.…”