Crystal structure, Hirshfeld surface analysis and DFT study of N-(2-amino-5-methylphenyl)-2-(5-methyl-1H-pyrazol-3-yl)acetamide
| Autor: | Nadeem Abad, Joel T. Mague, Karim Chkirate, G. Al Ati, El Mokhtar Essassi, R. Achour |
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| Jazyk: | angličtina |
| Rok vydání: | 2021 |
| Předmět: |
crystal structure
hydrogen bond Crystallography Hydrogen bond Band gap Solid-state General Chemistry Crystal structure Condensed Matter Physics Ring (chemistry) Research Communications pyrazolylacetamide Crystal chemistry.chemical_compound chemistry QD901-999 General Materials Science Density functional theory Acetamide |
| Zdroj: | Acta Crystallographica Section E: Crystallographic Communications Acta Crystallographica Section E: Crystallographic Communications, Vol 77, Iss 6, Pp 638-642 (2021) |
| ISSN: | 2056-9890 |
| Popis: | The title molecule adopts an angular conformation. In the crystal, N—H⋯O and N—H⋯N hydrogen bonds together with C—H⋯π(ring) interactions form chains extending along the a-axis direction. Additional N—H⋯O hydrogen bonds link the chains into layers parallel to (100). 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. |
| Databáze: | OpenAIRE |
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