Tautomerization of diazene&lt;=&gt;hydrazine via single proton tautomerization, spectral, XRD/HSA-interactions, optical and DFT/TD-DFT of new hydrazine ligand

Mili, Assia; Chetioui, Souheyla; Djedouani, Amel; Djukic, Jean‐Pierre; AlObaid, Abeer A.; Zarrouk, A.; Warad, Ismail

doi:10.1016/j.molstruc.2022.134113

Cited by 8 publications

(3 citation statements)

References 59 publications

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“…The electrostatics energy framework definitely outperforms the polarisation energy framework based on the results of these estimated values. The electrostatic energies make a considerable contribution in this investigation, which is consistent with reported values [53–56] …”

Section: Resultssupporting

confidence: 92%

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Synthesis, XRD/HSA‐Interactions, QTAIM Analysis, Optical and Nonlinear Optical Responses Studies of Cu(II) Complex with the Schiff Base Ligand Derived from 5‐Bromosalicylaldehyde

Lamiri,

Djaafer‐Moussa,

Merabet

et al. 2023

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In this study, we efficiently synthesized a new Schiff base ligand (H2L) along with its mononuclear complex Cu(II) (1). The chemical structures of these compounds were rigorously determined using various analytical techniques, including UV‐ Vis., FT‐IR, 1H NMR, 13 C NMR CHN elemental analysis, single crystal X‐ray diffraction, and quantum calculations. The X‐ray diffraction analysis of the complex revealed the presence of intermolecular interactions characterized by C−H…Br hydrogen bonds, leading to the formation of 2D layers. We conducted a systematic investigation of these intermolecular interactions using HS and QTAIM analysis. Additionally, we affected a comprehensive analysis of H2L, 1, and 2, focusing on their structural, electronic, and optical properties using DFT and TD‐DFT calculations in gas and solvent. The computed parameters closely matched the experimental data, demonstrating good agreement. Reactivity parameters indicated that complex 2 exhibited lower hardness (~1.7 eV) compared to 1 (~1.8 eV) and H2L (~4.4 eV). NLO analysis revealed substantial α and β values for compound 2 in both static and dynamic regimes. Notably, the β values of the title complexes increased with higher solvent polarity. In summary, our investigation highlights the potential of the title complexes as promising candidates for second‐order nonlinear optical materials.

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Section: Resultssupporting

confidence: 92%

“…The electrostatic energies make a considerable contribution in this investigation, which is consistent with reported values. [53][54][55][56] Figure 3. HS plotted for Cu(II)L complex.…”

Section: Hirshfeld Surface Analysismentioning

confidence: 99%