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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.

ABSTRACT: 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.

SUBMITTER: Sivajeyanthi P 

PROVIDER: S-EPMC6399702 | biostudies-literature | 2019 Mar

REPOSITORIES: biostudies-literature

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

Sivajeyanthi Palaniyappan P   Jeevaraj Muthaiah M   Edison Bellarmin B   Balasubramani Kasthuri K  

Acta crystallographica. Section E, Crystallographic communications 20190205 Pt 3

The title Schiff base compound, C<sub>14</sub>H<sub>9</sub>BrCl<sub>2</sub>N<sub>2</sub>O, displays a <i>trans</i> or <i>E</i> 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 <i>R</i> <sup>1</sup> <sub>2</sub>(6) loops. The inter-molecular inter-actions were investigated by Hirshfeld surfaces analysis and two-dimensional f  ...[more]

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