Crystal structure, Hirshfeld surface analysis and density functional theory study of 6-methyl-2-[(5-methylisoxazol-3-yl)methyl]-1H-benzimidazole
| Autor: | B. Djerrari, R. Achour, Luc Van Meervelt, El Mokhtar Essassi, Karim Chkirate, Nadeem Abad, Ahlam Idrissi |
|---|---|
| Jazyk: | angličtina |
| Rok vydání: | 2021 |
| Předmět: |
Benzimidazole
crystal structure hydrogen bond Science & Technology Crystallography Chemistry Hydrogen bond General Chemistry Crystal structure Dihedral angle Condensed Matter Physics Ring (chemistry) benzimidazole lcsh:Chemistry chemistry.chemical_compound lcsh:QD1-999 Physical Sciences hirshfeld surface analysis Hirshfeld surface analysis General Materials Science Density functional theory Isoxazole HOMO/LUMO density functional theory |
| Zdroj: | Acta Crystallographica Section E: Crystallographic Communications, Vol 77, Iss 4, Pp 396-401 (2021) |
| ISSN: | 2056-9890 |
| Popis: | In the title mol-ecule, C13H13N3O, the isoxazole ring is inclined to the benzimidazole ring at a dihedral angle of 69.28 (14)°. In the crystal, N-H⋯N hydrogen bonds between neighboring benzimidazole rings form chains along the a-axis direction. Hirshfeld surface analysis indicates that the most important contributions to the crystal packing are from H⋯H (48.8%), H⋯C/C⋯H (20.9%) and H⋯N/N⋯H (19.3%) inter-actions. 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 mol-ecular orbital (HOMO) and lowest unoccupied mol-ecular orbital (LUMO) energy gap is 4.9266 eV. ispartof: ACTA CRYSTALLOGRAPHICA SECTION E-STRUCTURE REPORTS ONLINE vol:77 issue:Pt 4 pages:396-+ ispartof: location:England status: published |
| Databáze: | OpenAIRE |
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