Spectral and quantum mechanical study of some azo-derivatives

Daniela Babusca, Ana Cezarina Morosanu, Andreea Celia Benchea, Dan Gheorghe Dimitriu, Dana Ortansa Dorohoi

Index: 10.1016/j.molliq.2018.03.125

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Abstract

Three azo-derivatives: 2, 2′-Dihydroxyazobenzene (DHAB), Sudan Orange G (SOG) and 4-(Phenylazo) diphenylamine (PDA) were studied in this paper from quantum-mechanical and spectral point of view. The nature and the contribution of the intermolecular interactions to the spectral shifts in the solutions of the studied azo-derivatives were established based on the existent theories. Some electro-optical parameters of the studied molecules were calculated with Spartan 14 software using Density Functional Theory (DFT) employing the B3LYP model and the standard 6-31G* basis set. The polarizability and dipole moment in the excited states were estimated considering the variation of the angle between dipole moments in electronic states giving the visible absorption band.