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Green synthesis of a novel bis-Schiff base derived from 4-N, N-dimethylaminobenzaldehyde and hexamethylenediamine: DFT study

Rezvan, Vahideh Hadigheh ; Afsaneh, Alireza

Journal of molecular structure, 2024-10, Vol.1313, p.138744, Article 138744 [Periódico revisado por pares]

Elsevier B.V

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  • Título:
    Green synthesis of a novel bis-Schiff base derived from 4-N, N-dimethylaminobenzaldehyde and hexamethylenediamine: DFT study
  • Autor: Rezvan, Vahideh Hadigheh ; Afsaneh, Alireza
  • Assuntos: 4-N ; Density functional theory (DFT) ; Hexamethylenediamine ; N-dimethylaminobenzaldehyde ; Schiff base
  • É parte de: Journal of molecular structure, 2024-10, Vol.1313, p.138744, Article 138744
  • Descrição: •We have synthesized a novel molecule by a green method.•The calculated bond distances and bond angles showed good agreement with the literature.•The IR vibrational frequencies are calculated, and the fundamental bands are assigned and compared with the experimental data.•The GIAO 1H and 13CNMR chemical shift values correlated well with the experimental data.•The conformational analysis shows some important facts about this Schiff base. The study focuses on the green synthesis of a novel bis-Schiff base (EE) derived from 4-N, N-dimethylaminobenzaldehyde, and hexamethylenediamine. The structural properties of the bis-Schiff base were investigated using experimental methods such as IR, 1HNMR, 13CNMR, and elemental analyses (CHN). Computer simulation using Gaussian03 software at DFT/B3LYP/6–311 G (d, p) level of theory was also used to identify the structural parameters, geometrical isomers, conformational analysis, Mulliken charges, optical properties, frontier orbitals, electrostatic potential map and chemical reactivity descriptors of the bis-Schiff base. The formation mechanism of EE and its geometrical isomers were studied. The study compares theoretical and experimental IR, 1HNMR, and 13CNMR spectra, highlighting the importance of green chemistry in reducing toxic organic solvents and chemicals. [Display omitted]
  • Editor: Elsevier B.V
  • Idioma: Inglês
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  • Realização: ABCD-USP USP   Logos de Redes Sociais: Freepik

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