Electronic, optical, thermodynamic parameter, NMR analysis on fullerene interacting with glycine by DFT methods

A series of exohedrally functionalized derivatives of D3-symmetrical fullerene interaction with Glycine (NFG) have been investigated by using a DFT approach at the B3LYP/3-21G* basis sets. In the present investigation relative and formation energies of compounds, the highest occupied molecular orbital (HOMO) and the lowest unoccupied molecular orbital (LUMO), the Homo-Lumo band gap, chemical potential (>), global softness(S), global electrophilicity index (?), electro negativity (@), hardness (A), were calculated for the title compound. In order to find the stable conformer, conformational analysis was performed based on Density Functional Theory B3LYP methods in 3-21G* basis set. The optical properties, thermodynamic properties and Mulliken charges of the NFG are calculated. A study of the electronic properties such as HOMO and LUMO energies, are performed by time – dependent DFT (TD-DFT) approach. The nuclear magnetic resonance (NMR) chemical shifts of the molecule is calculated by the gauge independent atomic orbital (GIAO) method. Moreover, their corresponding Homo-Lumo orbits are mainly associated with the surface of the cage. Surface modification and functionalization of nano-materials are very useful so that it could extend their applications in many fields especially metal ion adsorption, and catalytic process. It was concluded that it would be possible to produce novel specifically for bio-medical application.