Experimental and Theoretical Studies of Transition Metal Coordination Crystals With Tetramethylethylenediamine and Aromatic Carboxylic Acids

Applied Organometallic Chemistry, Год журнала: 2025, Номер 39(5)

Опубликована: Март 26, 2025

ABSTRACT Two new mononuclear heteroleptic complexes (a) Cu (II) complex using 3,5‐dihydroxybenzoic acid and tetramethylethylenediamine (b) Ni with benzoic were synthesized characterized spectroscopically. Moreover, the compounds by single‐crystal X‐ray diffraction (SC‐XRD), which showed that benzoate group chelated metal center in complex, whereas non‐chelating response of was observed complex. A disordered octahedron geometry found both according to SC‐XRD results. Furthermore, supramolecular assembly investigated Hirshfeld surface analysis. DFT analysis employed investigate electronic characteristics, assess charge transfer processes examine NLO properties complexes. band gap 5.083 5.116 eV for copper nickel, respectively. The global reactivity results indicated all exhibited positive electron affinity values, implying their participation reactions. Notably, identified as more reactive, while be stable. Both absorption peaks UV region spectrum. Remarkably, obtained compound demonstrated exceptional a maximum linear polarizability < α > 4.312 × 10 −23 esu second hyperpolarizability ( γ total ) 2.482 −35 a.u. when an acetonitrile solution. These chromophores displayed remarkable properties, primarily attributed reduced transport resistance. findings from this study could pave way researchers explore novel materials hold promise cutting‐edge applications modern era.

Язык: Английский

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Synthesis, crystal structure and Hirshfeld surface analysis of Mn(II) coordination compounds with ONO-donor ligands derived from ampyrone

Journal of Molecular Structure, Год журнала: 2024, Номер 1314, С. 138803 - 138803

Опубликована: Май 30, 2024

Язык: Английский

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Supramolecular self assembly in [Cu(ethanolamine)2(4-chloro-3-nitrobenzoate)2]: Synthesis, structural Characterization, theoretical Investigations, in-vitro and in-silico- antibacterial analyses

Inorganica Chimica Acta, Год журнала: 2024, Номер 572, С. 122286 - 122286

Опубликована: Авг. 6, 2024

Язык: Английский

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Structural studies and fabrication of mononuclear ionic copper(II) complexes induced polyvinylpyrrolidone films for optical band gap tunning

Inorganic Chemistry Communications, Год журнала: 2024, Номер unknown, С. 113821 - 113821

Опубликована: Дек. 1, 2024

Язык: Английский

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