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Synthesis, X-ray crystal structure, Hirshfeld surface analysis and DFT studies of (E)-N′-(2-bromobenzylidene)-4-methylbenzohydrazide
oleh: Azhagan Ganapathi Anitha, Chidambaram Arunagiri, Annamalai Subashini
Format: | Article |
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Diterbitkan: | International Union of Crystallography 2019-02-01 |
Deskripsi
The title molecule, 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, molecules are connected by N—H...O and weak C—H...O hydrogen bonds, forming R21(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 intermolecular interactions were quantified and analysed using Hirshfeld surface analysis.