Experimental structural and optoelectronic properties and theoretical investigation of novel square planar nickel (II) complex with (o-tolyldiazenyl) naphthalen-2-ol ligand

Benosmane, Ali; Gündüz, Bayram; Benaouida, Mohamed Amine; Boukentoucha, Chafai; Merzig, Hocine

doi:10.1016/j.molstruc.2022.134254

Cited by 6 publications

(3 citation statements)

References 45 publications

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“…3), the most significant being between the benzene and naphthalene rings [Cg1Á Á ÁCg2(1 + x, y, z) = 3.607 (2) A ˚where Cg1 and Cg2 are the centroids of the C1-C6 and C7-C12 rings, respectively]. tronic properties and theoretical investigation of a novel square-planar nickel (II) complex with an (o-tolyldiazenyl) naphthalen-2-ol ligand (Benosmane et al, 2023) that exhibits structural diversity with interesting optoelectronic properties.…”

Section: Supramolecular Featuresmentioning

confidence: 99%

“…A search for 1-phenylazo-2-naphthol derivatives in the Cambridge Structural Database (CSD; Version 2022.3.0, last update November 2022; Groom et al, 2016), revealed several examples of structurally similar azo-2-naphthol compounds prepared using different aromatic primary amines. The crystal structures of 1-[(E)-2-(5-chloro-2 hydroxyphenyl)hydrazin-1ylidene]naphthalen-2(1H)-one (Bougueria et al, 2021), (4-aminosulfonylphenyl)[(2-oxidonaphthalen-1-yl)-imino]azanium (Benosmane et al, 2016), (E)-1-(4-fluorophenyl)-2-(2-oxidonaphthalen-1-yl)diazen-1-ium (Bougueria et al, 2017) have been reported, as well as the structural and optoelec- tronic properties and theoretical investigation of a novel square-planar nickel (II) complex with an (o-tolyldiazenyl) naphthalen-2-ol ligand (Benosmane et al, 2023) that exhibits structural diversity with interesting optoelectronic properties.…”

Section: Database Surveymentioning

confidence: 99%

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Crystal structure and Hirshfeld surface analysis of 1-[(E)-2-(3-nitrophenyl)diazen-1-yl]naphthalen-2-ol

et al. 2023

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The title compound, C16H11N3O3, belongs to the family of azo dyes. In the light of a single-crystal X-ray study, it is evident that of the tautomeric forms (azo–hydrazone), the hydrazone form is the predominant form in the solid state, namely, (1E)-1-[2-(3-nitrophenyl)hydrazin-1-ylidene]-1,2-dihydronaphthalen-2-one. The naphthol and benzene fragments attached to the –N=N– moiety adopt the s-trans conformation. Furthermore, the molecules are nearly coplanar, subtending a dihedral angle of 2.63 (5)°. An intramolecular N—H...O hydrogen bond occurs. There are only two types of intermolecular interactions in the crystal structure: strong hydrogen-bonding C—H...O interactions and π–π stacking interactions. The importance of C—H...O interactions in the molecular packing is reflected by the relatively high contributions (28.5%) made by O...H/H...O contacts to the Hirshfeld surface.

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Section: Supramolecular Featuresmentioning

confidence: 99%

Section: Database Surveymentioning

confidence: 99%

Crystal structure and Hirshfeld surface analysis of 1-[(E)-2-(3-nitrophenyl)diazen-1-yl]naphthalen-2-ol

et al. 2023

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“…Present-day technologies with computational methods have gained importance owing to the visualization of molecular structure, changes in electron density, identification of functional and fingerprint regions, and attribution of structural data for electronic, optical, and nonlinear properties that are used to validate experimental studies of synthesized compounds. A different approach for the synthesis of metal [Ni, Cd, Zn] complexes was also achieved in various solvents and their structural, thermal, optical and electronic properties were determined [41,42]. Advancement in the computational methods i.e., DFT methods of calculation have many advantages [43][44][45][46] over conventional methods which significantly increase computational accuracy without an additional increase in computing time.…”

Section: Introductionmentioning

confidence: 99%

Structural, electronic and optical properties of synthesized schiff base compound-validation with a computational method

Kumar,

Prasanti,

Jha

et al. 2024

Phys. Scr.

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Organic molecules have a profound impact on present-day technologies due to their structure, molecular interactions, ease of modification, and synthesis. The motivation of the present study is to synthesize a dielectric material at room temperature to accurately determine the optical properties the refractive index and dielectric constant and validate it using a computational method. Organic Schiff base compounds are synthesized in equimolar ratios with the host molecule Biphenyl-4-carboxaldehyde and guest molecules a family of distinct anilines using ultrasonication method. The advantages of this method over other conventional methods are a shorter reaction time, lower operating temperature, and easy work up with fewer amounts of solvents. Molecular aspects of synthesized Schiff bases were established by spectroscopic techniques i.e. IR, proton NMR and powdered X-ray diffraction methods showed that these results are consistent with the expected structure. Optical properties the refractive index and dielectric constant were recorded with a spectroscopic ellipsometer. Studies of computational methods provided optimized molecular structures with minimum energy with wavenumbers in agreement with recorded spectra. Quantum mechanical descriptors provide information on electronic and optical properties and help to visualize the corresponding changes in electron density using the Gaussian 16 package. The results of spectroscopic studies are in agreement with computed studies indicating that synthesized Schiff bases are active dielectric materials with major role of nitro compounds best suitable for optical and electronic properties with increased dielectric constant, refractive index and reduced energy.

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Solvatochromism, optical and electronic properties of thiosemicarbazone derivatives in solution phase

Kara,

Gülseven Sıdır,

Sıdır

et al. 2024

Opt Quant Electron

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The electronic structure, solvatochromic and some optoelectronic properties of five different thiosemicarbazone (TSCs) derivatives with different substituents consisted from indole ring, benzyl ring and conjugated thiosemicarbazide have been investigated in detail. UV–vis. absorption spectra of TSC compounds have been analyzed in solvent media with different polarity. The spectral changes are observed to forming of solvent effects and substituents. Spectral behaviors and electronic transitions are interpreted based on the UV-Vis. spectra. Solvatochromic behaviors were defined by linear solvation energy relationships via multiple linear regression analysis by using Kamlet-Abboud-Taft and Catalán parameters. In addition, the correlations of electronic absorption transition energy with Marcus optical dielectric parameter and Reichardt-Dimroth parameter were also determined. Some optoelectronic parameters such as forbidden band gap energy and refractive index have been determined in different solvent medium. Thiosemicarbazone derivatives have a global electronic absorption transition energy of about 3.351 eV. According to LSER calculations, polarizability-induction of electronic transitions of the investigated molecules is effective. The (E)-4-(4-nitrobenzyl)-1-(2-oxo-2H-indol-3(3aH)-ylidene)thiosemicarbazide (TSC-B) compound that does not a methoxy group and contain nitro group substituent and has the highest forbidden energy range.

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Experimental structural and optoelectronic properties and theoretical investigation of novel square planar nickel (II) complex with (o-tolyldiazenyl) naphthalen-2-ol ligand

Cited by 6 publications

References 45 publications

Crystal structure and Hirshfeld surface analysis of 1-[(E)-2-(3-nitrophenyl)diazen-1-yl]naphthalen-2-ol

Crystal structure and Hirshfeld surface analysis of 1-[(E)-2-(3-nitrophenyl)diazen-1-yl]naphthalen-2-ol

Structural, electronic and optical properties of synthesized schiff base compound-validation with a computational method

Solvatochromism, optical and electronic properties of thiosemicarbazone derivatives in solution phase

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