Elif Ozturkkan Ozbek, Fureya; Ugurlu, Guventurk; Kalay, Erbay; Necefoglu, Hacali published the artcile< Synthesis, characterization and computational studies of 4-[(Pyridine-3-carbonyl)-hydrazonomethyl]-benzoic acid>, Reference of 93-60-7, the main research area is nicotinohydrazide mol structure hyperpolarizability dipole moment UV NMR IR.
A new hydrazone derivative compound, 4-[(Pyridine-3-carbonyl)-hydrazonomethyl]-benzoic acid, C15H11N3O, was obtained and characterized by 1H NMR, 13C NMR and UV-Vis, FT-IR and FT-Raman spectroscopy techniques. Mol. geometry, vibrational wavenumbers, frontier MO and non-linear optical (NLO) property of the title compound were calculated using ab initio Hartree-Fock (HF) and D. Functional Theory (DFT), employing B3LYP functional at 6-311++G (d,p) basis set. 1H and 13C NMR chem. shifts were calculated by using the gauge in dependent AO (GIAO) method at the HF and B3LYP methods with different basis sets. In addition, the HOMO and the LUMO were obtained from DFT LSDA methods with 6-311++G (d,p) basis set. The NLO behavior of the title compound has been studied by determining the elec. dipole moment (μ) and hyperpolarizability (β) using both B3LYP/6-311++G (d,p) and HF/6-311++G (d,p) methods. The energy gaps s(ΔEgap = ELUMO-EHOMO) of title mol. were calculated at 4.15, 2.77 and 9.81 eV with DFT-B3LYP/6-311++ G (d,p), DFT-LSDA/6-311++ G (d,p) and HF/6-311++ G (d,p) level of theory, resp. The calculated exptl. energy gap was found as 2.827 eV.
Journal of Molecular Structure published new progress about Conformational potential energy surface. 93-60-7 belongs to class pyridine-derivatives, and the molecular formula is C7H7NO2, Reference of 93-60-7.