2019
DOI: 10.1016/j.molstruc.2018.09.039
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Synthesis, molecular structure analyses and DFT studies on new asymmetrical azines based Schiff bases

Abstract: In this paper, we report the synthesis of new unsymmetrical azines Schiff bases. These compounds were prepared by condensation of hydrazine with different aldehydes and ketones to give (E) -2-hydroxynaphthalene-1-carbaldehyde [(1E) -2-thienylmethylene] hydrazone compound (I) and (Z) -2 -[(E) -1-(2-hydroxyphenyl) ethylidenehydrazin-1-ylidene] -1,2diphenylethanone compound (II). The method adopted consists in reacting the two different carbonyl compounds simultaneously in one step in a stepwise manner reported w… Show more

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Cited by 15 publications
(8 citation statements)
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“…Conversely, the calculated spectrum founded through TD-SCF CAM-B3LYP/6-31G (d,p) method for 3-Cl BHB compound showed a good resemblances in the shape and the band positions with the experimental UV-Vis spectrum in DMSO solvent. In which two broad peaks were detected by TD-DFT, the first is localized around 291 nm with Δλ= 8 nm shift, while the second peak at 401 nm due to HOMO→LUMO electron transfer which was in a good agreement with the n → π ∗ transition of the experimental UV-Vis spectrum (Δλ= 9 nm) [52] .
Fig.
…”
Section: Resultssupporting
confidence: 76%
“…Conversely, the calculated spectrum founded through TD-SCF CAM-B3LYP/6-31G (d,p) method for 3-Cl BHB compound showed a good resemblances in the shape and the band positions with the experimental UV-Vis spectrum in DMSO solvent. In which two broad peaks were detected by TD-DFT, the first is localized around 291 nm with Δλ= 8 nm shift, while the second peak at 401 nm due to HOMO→LUMO electron transfer which was in a good agreement with the n → π ∗ transition of the experimental UV-Vis spectrum (Δλ= 9 nm) [52] .
Fig.
…”
Section: Resultssupporting
confidence: 76%
“…The absorption spectrum showed a broad absorption band at 347 nm (Figure 8a) attributed to π-π* and n-π* transitions of the aromatic rings and azine moieties. 49,50 Probably due to the short conjugation length π displayed by PAZ-4, a hypsochromic shift was evidenced regarding the previously reported azine-substituted oligo(p-phenylene-vinylene-azine)s or poly(thiophene)s with azine bridge. 4,8,50,51 In addition, the presence of TPS-core in the repetitive unit could be responsible for the absorption behavior of PAZ-4 through σ-π transitions of silicon atoms, interrupting the effective electronic conjugation along the main chain.…”
Section: Optical Properties Of Pazsmentioning
confidence: 78%
“…Conceptual DFT descriptors of reactivity may also be used in conjunction with the FMO energies to describe the reactivity of a molecule. The calculation of these electronic properties have been reported widely in the literature [ 23 , 24 , 25 , 26 , 27 ]. Ionization potential ( I ), electron affinity ( A ), chemical hardness ( ƞ ), and electronic chemical potential ( μ ) have been computed on the basis of Koopman’s theorem according to the formulas described previously by us [ 28 ].…”
Section: Resultsmentioning
confidence: 99%