| Popis: |
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. |
