DFT COMPUTATIONS OF SOME MOLECULAR AND PHYSICAL PROPERTIES OF GLUTAMINE-TEMPLATED NOBLE METAL NANOCLUSTERS FOR APPLICATION IN BIOSENSING

The molecular geometry of Glutamine derived nanoclusters with Gold carriers for Biosensing are studied using abinitio Quantum Chemical calculations. Density functional calculations at the Becke3LYP (B3LYP) are carried out using LANDL2DZ basis set. The molecular structure, dipole moment, quadrupole moment, charge transfer, polarizability and energy are studied. It is predicted that the properties of pure Glutamine are affected when attached with Gold nanoclusters. The predicted dipole moment is high indicating that the nanocluster molecules are polar and the charge distribution is not symmetrical. The quadrupole moment predicts that the molecules are slightly elongated along the ZZ axis. Using the total energies, it is predicted that the Glutamine molecules are slightly more unstable with increase in the molecular size.