Computational and spectroscopic study of gold nanoparticles and fluoresceinamine interactions

Abstract

Computational Chemistry is a valuable tool to determine with precision the properties of a system to understand its viability. Thus the interaction energies of fluoresceinamine and gold clusters of 1,3,5,7 gold atoms were calculated by the DFT method B3LYP and 6-311G** and LANL2DZ basis, with the purpose of evidencing a complex formation between the fluorophore and AuNPs. The calculations demonstrate the most stable complex is formed between the 3AuNPs and the primary amine of fluoresceinamine. This is favorable because amines are present in many biological molecules. The results were corroborated by theoretical and experimental UV-Vis and IR Spectroscopy.The theoretical and experimental spectrum of the formation of the complexes was corroborated between the AuNPs and the fluorophore.