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Crystal structure, Hirshfeld surface analysis and frontier mol-ecular orbital analysis of (E)-4-bromo-N'-(2,3-di-chloro-benzyl-idene)benzohydrazide. 2019

Palaniyappan Sivajeyanthi, and Muthaiah Jeevaraj, and Bellarmin Edison, and Kasthuri Balasubramani
Department of Chemistry, Government Arts College (Autonomous), Thanthonimalai, Karur- 639 005, Tamil Nadu, India.

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, mol-ecules are linked by N-H⋯O and C-H⋯O hydrogen bonds, forming chains along [001] which enclose R 1 2(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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