Molecular Orbital Properties of C4-PFN and C5-PFK with DFT Analysis

This study aims to examine the molecular orbital parameters of C4-PFN (C
3
F
7
CN) and C5-PFK (C
5
F
10
O), which are important alternatives to SF
6
which is widely used in power system equipment. The molecular structures of these alternative gaseous dielectric materials are optimized with Gaussian 09 and GaussView 5.0 and molecular orbital parameters are calculated using Density Functional Theory (DFT). The examined molecular orbital parameters are zero potential energy, energy profiles, harmonic vibration frequency, IR spectrum, ionization potential, electron affinity and electron energy gap. These calculated parameters provide a better understanding of the dielectric behavior and decomposition mechanisms of C4-PFN and C5-PFK with a holistic approach.