Structural and vibrational study of a novel nonlinear optical material: 3-nitrobenzoic acid hydrazide

3-Nitrobenzoic acid hydrazide is a good second harmonic generator (2.0 relative to KDP). The crystal structure has been found to belong to the P212121 space group of the orthorhombic system, with Z=4, a=3.8890(10) ?, b=7.1370(10) ?, and c=28.604(6) ?. The molecules are linked `head-to-headʹ through hydrogen bonds and short C-H··· X contacts between the acid hydrazide groups forming a lamellar-like network extending in the ab plane, with the lamellae linked along the c direction by short C-H···O contacts. Infrared and Raman spectra of powder samples have been measured and assigned with the aid of density functional theory calculations.