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Computational and spectroscopic studies of a new Schiff base 3-hydroxy-4-methoxybenzylidene(2-hydroxyphenyl)amine and molecular structure of its corresponding zwitterionic form.

Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy (2013-01-29)
Mohammad Hossein Habibi, Elahe Shojaee, Mahnaz Ranjbar, Hamid Reza Memarian, Akihiko Kanayama, Takayoshi Suzuki
ABSTRACT

Computational and spectroscopic properties of a novel Schiff base compound, 3-hydroxy-4-methoxybenzylidene(2-hydroxyphenyl)amine were studied. The crystal structures of the title compound and its corresponding zwitterionic form were analyzed by X-ray diffraction. The presence of N-H, C-O and C=N stretching vibrations in IR spectrum strongly suggest that the title compound has zwitterionic form in the solid state. Molecular geometry of the title compound in the ground state has been calculated using the density functional method (DFT) at B3LYP 6-31++G(d,p) basis set and was compared with the experimental data. The calculated results of the title compound show that the optimized geometry can well reproduce the crystal structure. The molecule shows absorption bands at 345 and 363 nm in EtOH. The shoulder-shaped bands at 415 nm can be assigned to n→π(*) transitions. The absorption band is observed at 285 nm in EtOH corresponds to the π→π(*) transitions.

MATERIALS
Product Number
Brand
Product Description

Supelco
Guaiacol, Pharmaceutical Secondary Standard; Certified Reference Material
Sigma-Aldrich
Guaiacol, oxidation indicator
Sigma-Aldrich
Guaiacol, natural, ≥99%, FG