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Abstract

Gaussian 09 program was used to follow up the theoretical calculations of 4- (4-nitro benzene azo)-3-amino benzoic acid in a method of Hartree-Fock to calculate IR, H-NMR and C-NMR spectrum, as used method ZINDO to calculate the electronic spectrum (UV), was adopted method (TD-SCF (self consistent field) /DFT (density functional theory)/ B3LYP to calculate the energies of orbital's (HOMO and LUMO) and found that the electron density centered at the carboxylic group COO and N=N group this means that the compound is capable of working as a ligand to synthesize many complexes, bond lengths and thermodynamic functions (∆Ho, ∆Go and ∆So) were calculated and found that the values of ∆Ho and ∆Go to be negative, which refer to exothermic and spontaneous reaction.

Keywords

Azo Compounds Computational Chemistry Gaussian 09 Program Thermodynamic Functions

Article Details

How to Cite
Barakat A. F. Kamel, Olfat O. Neif, Hanan G. Shaaban, & Mohammed A. K. Alsouz. (2019). Characterization and Spectroscopic Study of 4- (4-Nitro Benzene Azo)-3-Amino Benzoic Acid Compound by Gaussian 09 Program: A review. International Journal of Research in Pharmaceutical Sciences, 10(2), 787-790. https://doi.org/10.26452/ijrps.v10i2.253