Crystal structure, Hirshfeld surface analysis and frontier molecular orbital analysis of (E)-4-bromo-N′-(2,3-dichlorobenzylidene)benzohydrazide
| Autor: | Palaniyappan Sivajeyanthi, Muthaiah Jeevaraj, Bellarmin Edison, Kasthuri Balasubramani |
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| Jazyk: | angličtina |
| Rok vydání: | 2019 |
| Předmět: | |
| Zdroj: | Acta Crystallographica Section E: Crystallographic Communications, Vol 75, Iss 3, Pp 324-327 (2019) |
| Druh dokumentu: | article |
| ISSN: | 2056-9890 20569890 |
| DOI: | 10.1107/S2056989019001816 |
| Popis: | The title Schiff base compound, C14H9BrCl2N2O, displays a trans or E configuration with respect to the C=N bond, with a dihedral angle 15.7 (2)° formed between the benzene rings. In the crystal, molecules are linked by N—H...O and C—H...O hydrogen bonds, forming chains along [001] which enclose R12(6) loops. The intermolecular interactions were investigated by Hirshfeld surfaces analysis and two-dimensional fingerprint plots. The DFT-B3LYP/6–311 G++(d,p) method was used to determine the HOMO–LUMO energy levels. |
| Databáze: | Directory of Open Access Journals |
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