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


DÜZKAYA H., TEZCAN S. S. , DİNÇER S., DİNÇER M. S.

2021 IEEE Electrical Power and Energy Conference (EPEC), Toronto, Canada, 22 October 2021 identifier identifier

  • Publication Type: Conference Paper / Full Text
  • Doi Number: 10.1109/epec52095.2021.9621714
  • City: Toronto
  • Country: Canada
  • Keywords: C4-perfhtoronitrile (C4-PFN), C5-perfhtoroketone (C5-PFK), vibration frequencies, molecular orbital parameters, Density Functional Theory (DFT), DECOMPOSITION MECHANISM
  • Gazi University Affiliated: Yes

Abstract

This study aims to examine the molecular orbital parameters of C4-PFN (C3F7CN) and C5-PFK (C5F100), which are important alternatives to SF6 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.