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Synthesis, X-ray crystal structure, Hirshfeld surface analysis and DFT studies of (E)-N'-(2-bromo-benzyl-idene)-4-methylbenzohydrazide.

ABSTRACT: The title mol-ecule, C15H13BrN2O, displays a trans configuration with respect to the C=N double bond. The dihedral angle between the bromo- and methyl-substituted benzene rings is 16.1 (3)°. In the crystal, mol-ecules are connected by N-H⋯O and weak C-H⋯O hydrogen bonds, forming R 2 1(6) ring motifs and generating chains along the a-axis direction. The optimized structure generated theoretically via density functional theory (DFT) using standard B3LYP functional and 6-311 G(d,p) basis-set calculations renders good support to the experimental data. The HOMO-LUMO behaviour was elucidated to determine the energy gap. The inter-molecular inter-actions were qu-anti-fied and analysed using Hirshfeld surface analysis.

SUBMITTER: Anitha AG

PROVIDER: S-EPMC6362670 | biostudies-other | 2019 Feb

REPOSITORIES: biostudies-other

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Synthesis, X-ray crystal structure, Hirshfeld surface analysis and DFT studies of (E)-N'-(2-bromo-benzyl-idene)-4-methylbenzohydrazide.

Anitha Azhagan Ganapathi AG Arunagiri Chidambaram C Subashini Annamalai A

Acta crystallographica. Section E, Crystallographic communications 20190104 Pt 2

The title mol-ecule, C15H13BrN2O, displays a trans configuration with respect to the C=N double bond. The dihedral angle between the bromo- and methyl-substituted benzene rings is 16.1 (3)°. In the crystal, mol-ecules are connected by N-H⋯O and weak C-H⋯O hydrogen bonds, forming R 2 1(6) ring motifs and generating chains along the a-axis direction. The optimized structure generated theoretically via density functi ...[more]

PMID: 30800432

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