Density functional theory study of interaction of alanine molecule with carbon ring

In this thesis, the interaction of the Alanine molecule with the carbon nono rings of 12 atoms was theoretically investigated. The structure of the interaction was analyzed using density functional theory (DFT). B3LYP method and 6-311G base set were used in the theoretical calculations. Chemical reactivity parameters such as chemical hardness, chemical softness and electronegativity were calculated by using HOMO-LUMO orbital energies and band gap energies as well as geometrical and conformational properties of the interactions. In addition, spectroscopic analysis of interaction was performed by making UV and IR calculations. The obtained data was analyzed and interpreted in detail.