The hydrazide compound N-(2-Amino-benzoyl)-N'-phenyl hydrazine has been synthesized and characterized by 1 H-NMR, 13 C-NMR, IR and X-Ray determination. The molecular geometry and vibrational frequency values in the ground state have been calculated using the density functional methods HF and B3LYP with the 6-31G(d) and 6-31G+(d,p) basis sets. The calculated results show that the optimized geometry can well reproduce the crystal structure, and the theoretical vibrational frequencies and chemical shift values show good agreement with experimental values.
The syntheses of new tetraaza macrocyclic compounds of variable ring sizes by non-template methods and their characterization with the help of elemental analysis and spectroscopic techniques (FT-IR, 1H-NMR, and 13C-NMR) have been reported in detail. The vibrational frequencies determined experimentally are compared with those obtained theoretically from density functional theory (DFT) and Hartree-Fock (HF) calculations. The comparisons between the experimental and theoretical results indicate that B3LYP level with both the 3-21G(d) and 6-31G+(d,p) basis sets is able to provide satisfactory results for predicting IR properties. The frontier molecular orbital diagrams and molecular electrostatic potential maps of title compounds have been also calculated and visualized at the B3LYP/6-31G+(d,p) level of theory.
The crystal of N-(4-Cholorobenzoyl)-anthranilic acid has been synthesized and characterized by X-Ray, 1 H-NMR, 13 C-NMR and IR techniques. Its molecular geometry was also optimized using HF and DFT/B3LYP theories with the 6−31G(d) and 6−31G+(d,p) basis sets and compared with the experimental data. The calculated results show that the optimized geometry can well reproduce the crystal structure, and the theoretical vibrational frequencies and chemical shift values show good agreement with experimental values.
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