Publication

Abstract : Computational and experimental studies have been carried out on the catecholamine neurotransmitter Norepinephrine. A comparison of the calculated Raman spectra of Norepinephrine without and with Silver clusters (Agn (n = 1–4)) is performed. It is seen that, with increase in the number of silver atoms, the Raman intensity increases for certain peaks. The enhancement in the calculated Raman intensities, and the stabilities of the Norepinephrine-Agn complexes are supported by the calculation of the reactivity parameters, the electrostatic properties, charge transfer (from Natural Population Analysis), stabilization energies (from Natural Bond Orbital Analysis), and interaction energies. Molecular Electrostatic Potential (MESP) surfaces were also used for visualizing the process of charge transfer. Simple and effective SERS substrates were fabricated by dropping concentrated Silver Nanoparticle solution onto A4 paper. Detection of Norepinephrine up to 10 μM is reported using the SERS substrates.