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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.


Azo Compounds Computational Chemistry Gaussian 09 Program Thermodynamic Functions

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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.