Crystal structure, Hirshfeld surface analysis and density functional theory study of 6-methyl-2-[(5-methylisoxazol-3-yl)methyl]-1<i>H</i>-benzimidazole

Idrissi, Ali Alami; Chkirate, Karim; Abad, Nadeem; Djerrari, B.; Achour, Redouane; Essassi, El Mokhtar; Meervelt, Luc Van

doi:10.1107/s2056989021002723

Cited by 3 publications

(1 citation statement)

References 25 publications

(18 reference statements)

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“…Theoretical calculations, besides measuring the activity of molecules, give important information about many properties of molecules [30]. With the developing technology, theoretical calculations have become faster and more reliable [31].…”

Section: Introductionmentioning

confidence: 99%

2-((3-(4-Methoxyphenyl)-4,5-dihydroisoxazol-5-yl)methyl)benzo[d]isothiazol-3(2H)-one1,1-dioxide

Mahmoudi

Chkirate

Tachallait

et al. 2022

Molbank

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In this work, a novel compound N-(3-(4-methoxyphenyl)isoxazolin-5-yl)methylsaccharin has been synthesized. The molecular structure of the compound was determined using various spectroscopic techniques and confirmed by a single-crystal X-ray diffraction analysis. In the single crystal, C–H…O hydrogen bonds between neighboring molecules form chains along the a-axis direction. Hirshfeld surface analysis indicates that the most important contributions to the crystal packing are from H…H (35.7%), H…O/O…H (33.7%), and H…C/C…H (13%) interactions. The optimized structure calculated using density functional theory at the B3LYP/6–311 G(d,p) level is compared with the experimentally determined structure in the solid state. The calculated highest occupied molecular orbital (HOMO) and lowest unoccupied molecular orbital (LUMO) energy gap is 4.9266 eV.

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Section: Introductionmentioning

confidence: 99%

2-((3-(4-Methoxyphenyl)-4,5-dihydroisoxazol-5-yl)methyl)benzo[d]isothiazol-3(2H)-one1,1-dioxide

Mahmoudi

Chkirate

Tachallait

et al. 2022

Molbank

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Crystal structure, Hirshfeld surface analysis and DFT study of N-(2-amino-5-methylphenyl)-2-(5-methyl-1H-pyrazol-3-yl)acetamide

et al. 2021

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The title molecule, C13H16N4O, adopts an angular conformation. In the crystal a layer structure is generated by N—H...O and N—H...N hydrogen bonds together with C—H...π(ring) interactions. Hirshfeld surface analysis indicates that the most important contributions to the crystal packing are from H...H (53.8%), H...C/C...H (21.7%), H...N/N...H (13.6%), and H...O/O...H (10.8%) interactions. The optimized structure calculated using density functional theory (DFT) at the B3LYP/ 6–311 G(d,p) level is compared with the experimentally determined structure in the solid state. The calculated HOMO–LUMO energy gap is 5.0452 eV.

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Pyrazole and Benzimidazole Derivatives: Chelating Properties Towards Metals Ions and their Applications

Chkirate

Essassi

2023

COC

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Due mainly to their structural diversities, pharmacological, electrochemical, and photophysical properties, the metal synthesis pyrazole and benzimidazole complexes were extensively designed and developed. The nitrogen-containing ligands playing an important role in coordination chemistry contain a wide variety of heterocyclic systems possessing one or more nitrogen atoms as electron donors, such as pyridine, isoxazole, pyrazole, 1,2,4-triazole, 1,3,5-triazine, quinoline, quinoxaline and benzothiazole. The structure of all ligands and the corresponding metal complexes are established using elemental analysis, infrared spectroscopy, NMR spectroscopy, mass spectrometry, single-crystal X-ray diffraction, thermogravimetric differential thermal analysis, static, magnetic susceptibility measurements, electron paramagnetic resonance spectroscopy (EPR), UV-Vis spectroscopy, and conductivity measurements.In this review, we report the synthesis and the chelating reactions of several heterocyclic ligands with various metals such as transition metals and lanthanides. The photophysical and photochemical properties of the metal complexes will also be presented and discussed.

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Crystal structure, Hirshfeld surface analysis and density functional theory study of 6-methyl-2-[(5-methylisoxazol-3-yl)methyl]-1H-benzimidazole

Cited by 3 publications

References 25 publications

2-((3-(4-Methoxyphenyl)-4,5-dihydroisoxazol-5-yl)methyl)benzo[d]isothiazol-3(2H)-one1,1-dioxide

2-((3-(4-Methoxyphenyl)-4,5-dihydroisoxazol-5-yl)methyl)benzo[d]isothiazol-3(2H)-one1,1-dioxide

Crystal structure, Hirshfeld surface analysis and DFT study of N-(2-amino-5-methylphenyl)-2-(5-methyl-1H-pyrazol-3-yl)acetamide

Pyrazole and Benzimidazole Derivatives: Chelating Properties Towards Metals Ions and their Applications

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