Synthesis, Crystal Structure, and DFT Study of N′-(2, 4-Dinitrophenyl)-2-Fluorobenzohydrazide. (6th August 2013)

• Record Type: Journal Article
• Authors: Saeed, Aamer; Arshad, Ifzan; Flörke, Ulrich
• Other Names: Yilmaz Veysel T. Academic Editor.
• Is Part Of: Journal of chemistry. Volume 2013(2013)
• Publication Date: 2013-08-06
• Subjects: Chemistry -- Periodicals; 540.5
• DOI: 10.1155/2013/648121
• Languages: English
• ISSNs: 2090-9063

Abstract

Abstract : A new hydrazide derivative N ′-(2, 4-dinitrophenyl)-2-fluorobenzohydrazide was synthesized and characterized by NMR and IR spectroscopy. The molecular structure was also studied by X-ray diffraction, and the results of the optimized molecular structure are presented and compared with density functional methods with 631-G basis set. The calculated results show that the optimized geometry can well reproduce the crystal structural parameters, for example, bond lengths and angles show good agreement with the experimental data.