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- Title
SYNTHESIS, CRYSTAL STRUCTURE, DFT CALCULATION AND HIRSHFELD SURFACE ANALYSIS OF N-(4-METHYL PHENYL)-2-(3-NITRO-BENZAMIDO) BENZAMIDE.
- Authors
Ayoob, Mzgin Mohammed; Hawaiz, Farouq Emam
- Abstract
A new bis amide N-(4-methylphenyl)-2-(3-nitrobenzamide) benzamide was synthesized from a ring-opening reaction of 2-(3-nitrophenyl)-4H-benzoxazin-4-one, with 4-methyl aniline in a shorten reaction time (1.0 min) and characterized using different spectroscopic techniques (FT-IR, 1H-NMR, 13C-NMR) and single-crystal X-ray diffraction (XRD). In the crystal lattice, the molecules are linked by N-H···O and C-H···O hydrogen bonds. The Hirshfeld surface analysis mapped over shape index, curvedness indices, dnorm revealed strong H...H and H...O/O...H and intermolecular connections a key contributors to crystal packing structure. Density functional theory (DFT) calculations were applied with B3LYP/6-311G(d) level to provide theoretical data along with HOMOLUMO electronic energy with the MEP map.
- Subjects
CRYSTAL structure; SURFACE analysis; BENZAMIDE; RING-opening reactions; DENSITY functional theory; CRYSTAL lattices
- Publication
Bulletin of the Chemical Society of Ethiopia, 2024, Vol 38, Issue 1, p229
- ISSN
1011-3924
- Publication type
Article
- DOI
10.4314/bcse.v38i1.17