Synthesis, molecular geometry, Hirshfeld surface analysis, spectroscopic (NMR, UV–visible), DFT and TD-DFT calculations of an azoimidazole-based Schiff base

Slassi, Siham; Aarjane, Mohammed; Amine, Amina

doi:10.1007/s13738-022-02636-2

Cited by 3 publications

(2 citation statements)

References 58 publications

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“…Experimental studies were supported by DFT calculations of structural and spectroscopic parameters. Amine et al 76 reported on synthesis, spectroscopy and DFT theoretical molecular modeling of an azoimidazolebased Schiff base. DFT calculations, including prediction of nuclear magnetic shielding, were also used in studies of keto-enol tautomerism in 7-epi-clusianone.…”

Section: Dft Studies Of Nuclear Shieldingmentioning

confidence: 99%

Theory and computation of nuclear shielding

2023

Nuclear Magnetic Resonance

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This chapter continues earlier reviews of essential works on theoretical issues of nuclear magnetic shieldings published from 1 January to 31 December 2022. As previously, the chapter concentrates on theoretical calculations of nuclear shielding parameters and/or chemical shifts in case of free molecules in the gas phase and solution, and in some cases in the solid state using a periodic formulation. The nuclear shieldings in solution are mainly calculated using inexpensive polarizable continuum model of solvent (PCM). The use of discrete solvent molecules (in particular water and other polar solvents), which is essential for correct description of hydrogen bonding, is often omitted by numerous authors. Most calculations use a relatively simple and fast, but reliable density functional theory (DFT) combined with gauge-including atomic orbital (GIAO) approach. On the other hand, reports on prediction of nuclear magnetic shielding parameters using high level theoretical methods combined with large and flexible basis sets are not so common due to the enormous computational cost. In addition, correction of raw theoretical nuclear magnetic shieldings due to ro-vibration (zero-point vibration correction, ZPVC) and temperature corrections (TC), as well as implicit and explicit solvent effects and relativistic corrections are not often reported.

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Section: Dft Studies Of Nuclear Shieldingmentioning

confidence: 99%

Theory and computation of nuclear shielding

2023

Nuclear Magnetic Resonance

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“…Synthetic method by Hiyam Hadi Alkam et al[55].2.2.4. Azoaldehyde, Schiff Base and Complex SynthesisSiham Slassi et al[56] synthesized azobenzene Schiff bases using a pre-existing azo. 2-hydroxy-5-(o-tolyldiazenyl)benzaldehyde was dissolved in methanol and added to an equal volume of N-(3-Aminopropyl)imidazole.…”

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confidence: 99%

Azobenzene-Containing Schiff-Bases—Syntheses and Dyes Applications

Leonard,

Takeda,

Akitsu

2024

Colorants

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Azo-Schiff bases contain an azo photochrome showing isomerization accompanying with color change, and an imine moiety (which can contribute to the metal complexation capability). The syntheses of these molecules will be described, and their dyes applications will be discussed, such as for fuel cells, as photometric or colorimetric sensors. In addition, liquid crystals and their antibacterial efficiencies will also be discussed.

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