Glycine-carbon nano ring interactions: A DFT study

Abstract

In this thesis, the interaction of Glycine molecule with Carbon nano ring (C12) and rings was theoretically investigated. The ground state optimized geometries of the glycine molecule was calculated using the B3LYP method and the 6-311G base set with Density Functional Theory (DFT). Chemical reactivity parameters such as frontier molecular orbitals (FMOs), band gap energies, excitation energies, wave lengths, oscillation frequencies, dipole moment, chemical hardness, chemical softness and electronegativity were obtained using the same method and base set. In addition to UV and IR calculations, HOMO-LUMO and Electrostatic potential (ESP) surfaces were drawn and the structure of the reaction was elucidated. The all obtained data are analyzed and interpreted in detail.