Insights into crystal structure and hirshfeld surface analysis of Cu(II) triethanolamine 4-nitrobenzoate
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GOROBEŢ, Anastasia; CRIŞAN, Manuela E.; BOUROSH, Pavlina; CROITOR, Lilia. Insights into crystal structure and hirshfeld surface analysis of Cu(II) triethanolamine 4-nitrobenzoate. In: New trends and strategies in the chemistry of advanced materials with relevance in biological systems, technique and environmental protection. Ediția a 13-a, 7-8 octombrie 2021, Timișoara. Timişoara, România: Institute of Chemistry Timişoara of the Romanian Academy, 2021, p. 45.
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New trends and strategies in the chemistry of advanced materials with relevance in biological systems, technique and environmental protection
Ediția a 13-a, 2021
Conferința "New trends and strategies in the chemistry of advanced materials with relevance in biological systems, technique and environmental protection"
Timișoara, Romania, 7-8 octombrie 2021

Insights into crystal structure and hirshfeld surface analysis of Cu(II) triethanolamine 4-nitrobenzoate


Pag. 45-45

Gorobeţ Anastasia1, Crişan Manuela E.2, Bourosh Pavlina1, Croitor Lilia1
 
1 Institutul de Fizică Aplicată,
2 ”Coriolan Dragulescu” Institute of Chemistry
 
Proiect:
20.80009.5007.15 Implementarea principiilor ingineriei cristalelor și cristalografiei cu raze X pentru designul și crearea materialelor hibride organice/anorganice cu proprietăți avansate fizice și biologic active funcționale
 
Disponibil în IBN: 21 octombrie 2021


Rezumat

Over the time, dinuclear Cu(II) amino alcohol complexes have received particular attention, as building blocks in metallo supramolecular chemistry, as model of copper enzymes and precursors of molecular magnetic and catalytic materials. Recently, there have been reports of Cu(II) triethanolamine (TEA) carboxylate complexes used as a selective catalyst for alkanes oxidation and ferro-/antiferromagnetic behaviour. This study investigates the role of triethanolammonium 4-nitrobenzoate salt (HTEA)(4NB) in the structure formation of new metal complexes, focusing on dialkoxo bridged Cu(II) complex [Cu2(TEA)2(4NB)2]∙2H2O (1) with potential biological activity. The compound consists of centrosymmetric dinuclear units, in which two Cu(II) ions are bridged by two μ:η1 oxo bridges of two TEA anions, adopting a NO5 distorsional tetragonal bipyramidal geometry. Dinuclear complexes are hydrogen-bonded with outer-sphere water molecules by intermolecular O–H⋅⋅⋅O hydrogen bond interactions in a 1D supramolecular chain and further interlinked by C–H∙∙∙π stacking interactions. Figure 1. The molecular structure of 1 (a). Fragment of hydrogen-bonded supramolecular chain (b). Representation of C‒H∙∙∙π stacking interactions between the resulted chains (c). 2D fingerprint plots calculated from the Hirshfeld analysis of different interactions (for all contacts, H∙∙∙H, H∙∙∙O/O∙∙∙H, and H∙∙∙C/C∙∙∙H) The structural investigation indicates that non-covalent intermolecular interactions, such as O‒H∙∙∙O and C‒H∙∙∙π, contribute to the packaging of the components in the crystal, while the Hirshfeld surface and 2D fingerprint graphs quantify these interactions and show their priority.