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Crystal structure, Hirshfeld surface analysis and frontier mol-ecular orbital analysis of ()-4-bromo-'-(2,3-di-chloro-benzyl-idene)benzohydrazide. | LitMetric

The title Schiff base compound, CHBrClNO, displays a or configuration with respect to the C=N bond, with a dihedral angle 15.7 (2)° formed between the benzene rings. In the crystal, mol-ecules are linked by N-H⋯O and C-H⋯O hydrogen bonds, forming chains along [001] which enclose (6) loops. The inter-molecular inter-actions 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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http://www.ncbi.nlm.nih.gov/pmc/articles/PMC6399702PMC
http://dx.doi.org/10.1107/S2056989019001816DOI Listing

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