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 analys

SUBMITTER: Anitha AG 

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

REPOSITORIES: biostudies-literature