Triboelectrification is a novel effect based on which mechanical energy can be converted into electricity. This phenomenon occurs for materials composed of different dielectrics sandwiched between two electrodes allowing for creation of surface charges resulting in modification in Maxwell's equation especially in the displacement current as well as the electric flux density. This modification widens the applications of the materials to various fields such that of blue energy, robotics and triboelectric nanogenerators. This phenomenon can be explained through various models such as formal physical model and quasi-electrostatic model. In this work we, theoretically, calculate the molecular orbitals of polymers with different pre-set conditions and find out the correlation between the triboelectrification of polymers and the orbital energies then experimentally verify the conclusions from the theoretical calculations. The theoretical part will be done by computational codes e.g. Gaussian, VASP and Quantum ESPRESSO using the HPC. ln-depth study both theoretically and experimentally could afford more information on how the triboelectrification correlated to the dielectric materials properties.