Abstract:Quantum-chemical calculations using the Density Functional Theory (DFT) approach for structural analysis of a new azo benzene derivative: Sodium 6-amino-5-hydroxy-3-((E)-(2methoxy-4-((E)-(4-sulfonatophenyl)diazenyl)phenyl)diazenyl)naphthalene-2-sulfonate (A) (trans isomer) were designed using B3LYP method with 6-311++G** basis set. The electronic absorption spectrum of the A in water solution was calculated using TDB3LYP/6-311++G** method. The excitation energies, electronic transitions and oscillator strength… Show more
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