Work

Synthesis, X-ray crystal structure, Hirshfeld surface analysis and DFT studies of (E)-N′-(2-bromobenzylidene)-4-methylbenzohydrazide

Year: 2019

Type: article

Abstract: 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 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 intermolecular interactions were quantified and analysed using Hirshfeld surface analysis.

Source: Acta Crystallographica Section E Crystallographic Communications

DOI: 10.1107/s2056989018017978

Authors: Azhagan Ganapathi Anitha, Chidambaram Arunagiri, Annamalai Subashini

Institution: Seethalakshmi Ramaswami College

Language: English

Topic: Crystal structures of chemical compounds

Subfield: Inorganic Chemistry

Field: Chemistry

Domain: Physical Sciences

Open Access status: gold

Estimated APC paid: $500

Funder: University Grants Commission