Experimental and Theoretical Studies of Transition Metal Coordination Crystals With Tetramethylethylenediamine and Aromatic Carboxylic Acids DOI Open Access
Muhammad Tahir, Muhammad Ashfaq, Muhammad Usman Khan

et al.

Applied Organometallic Chemistry, Journal Year: 2025, Volume and Issue: 39(5)

Published: March 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.

Language: Английский

Experimental and Theoretical Studies of Transition Metal Coordination Crystals With Tetramethylethylenediamine and Aromatic Carboxylic Acids DOI Open Access
Muhammad Tahir, Muhammad Ashfaq, Muhammad Usman Khan

et al.

Applied Organometallic Chemistry, Journal Year: 2025, Volume and Issue: 39(5)

Published: March 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.

Language: Английский

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