| Autor: |
Xin-Wei Shi, Ming-Sheng Bai, Shao-Jun Zheng, Qiang-Qiang Lu, Gen Li, Ya-Fu Zhoua |
| Předmět: |
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| Zdroj: |
Acta Crystallographica Section E: Crystallographic Communications; Jun2024, Vol. 80 Issue 7, Following p561-566, 14p |
| Abstrakt: |
The title compound, C12H10N2O3, was obtained by the deacetylation reaction of 1-(6-amino-5-nitronaphthalen-2-yl)ethanone in a concentrated sulfuric acid methanol solution. The molecule comprises a naphthalene ring system bearing an acetyl group (C-3), an amino group (C-7), and a nitro group (C-8). In the crystal, the molecules are assembled into a two-dimensional network by N⋯H/H⋯N and O⋯H/H⋯O hydrogen-bonding interactions. n–π and π–π stacking interactions are the dominant interactions in the three-dimensional crystal packing. Hirshfeld surface analysis indicates that the most important contributions are from O⋯H/H⋯O (34.9%), H⋯H (33.7%), and C⋯H/H⋯C (11.0%) contacts. The energies of the frontier molecular orbitals were computed using density functional theory (DFT) calculations at the B3LYP-D3BJ/def2-TZVP level of theory and the LUMO–HOMO energy gap of the molecule is 3.765 eV. [ABSTRACT FROM AUTHOR] |
| Databáze: |
Complementary Index |
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