Crystal structure, Hirshfeld surface analysis and frontier mol­ecular orbital analysis of (E)-4-bromo-N′-(2,3-di­chloro­benzyl­idene)benzohydrazide

The title Schiff base compound, C(14)H(9)BrCl(2)N(2)O, 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...

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Detalles Bibliográficos
Autores principales: Sivajeyanthi, Palaniyappan, Jeevaraj, Muthaiah, Edison, Bellarmin, Balasubramani, Kasthuri
Formato: Online Artículo Texto
Lenguaje:English
Publicado: International Union of Crystallography 2019
Materias:
Research Communications
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC6399702/
https://www.ncbi.nlm.nih.gov/pubmed/30867941
http://dx.doi.org/10.1107/S2056989019001816
Descripción
Sumario:The title Schiff base compound, C(14)H(9)BrCl(2)N(2)O, 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 R (1) (2)(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.

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