Ozturkkan Ozbek, Fureya Elif; Ugurlu, Guventurk; Kalay, Erbay; Necefoglu, Hacali; Hokelek, Tuncer published the artcile< Theoretical and experimental assessment of structural, spectroscopic, electronic and nonlinear optical properties of two aroylhydrazone derivative>, Related Products of 93-60-7, the main research area is structural spectroscopic electronic nonlinear optical property aroylhydrazone derivative.
Two aroylhydrazone, N’-(pyridine-4-ylmethylene)nicotic acid hydrazide (1) and N’-(pyridine-3-ylmethylene)nicotic acid hydrazide (2), were synthesized and their structures were determined by single-crystal X-ray diffraction anal. The X-ray anal. indicated that the compound 1 was crystallized in triclinic crystal system with P -1 space group a = 8.7899 (2) Å, b = 10.8983 (3) Å, c = 11.7726 (3) Å, α= 89.952 (3)°, β = 88.684 (3)°, γ= 75.293 (2)°, V = 1090.50 (5) Å3 and Z = 4 and compound 2 was crystallized in monoclinic crystal system with P21/c space group, a = 11.9239 (3) Å, b = 8.6495 (2) Å, c = 11.1021 (3) Å, α= 90 (3)°, β = 111.664 (3) (3)°, γ= 90°, V = 1064.14 (5) Å3 and Z = 4. Intermol. interactions of the compounds were determined by Hirhfeld Surface Anal. The H ··· H interactions with 37.9% (for compound 1) and 37.5% (for compound 2) contributions are the most important interactions to the overall crystal packings. FT-IR, Raman, 1H and 13C NMR and UV-Vis spectroscopy methods were used for spectroscopic characterization of the compounds The spectroscopic properties of the compounds were calculated theor. by using D. Functional Theory (DFT) with B3LYP and ab initio Hartree-Fock (HF) methods at different basis sets. A correlation was found between the theor. and exptl. values for the spectroscopic results. Moreover, the HOMO (HOMO), the LUMO (LUMO), elec. dipole moment (μ), polarizability (α) and hyperpolarizability (β) of the compounds were computed both DFT/B3LYP/6-311++G(d,p) and ab initio HF/6-311++G(d,p) methods. The calculated first hyperpolarizability value at the DFT/B3LYP/6-31++G (d,p) level of compound 1 with dimer structure is 18.14 times larger than urea, the standard nonlinear optical material. So, this value implies that compound 1 considered have potential candidates for designing high quality nonlinear optical materials. The energy gap (ΔEgap) and Mol. Electrostatic Potential (MEP) of the compounds were investigated. The structural and vibration frequency values calculated theor. were compared with the exptl. values.
Journal of Molecular Structure published new progress about Band gap. 93-60-7 belongs to class pyridine-derivatives, and the molecular formula is C7H7NO2, Related Products of 93-60-7.