Perfluoro-methyl-vinyl-ether as SF6 alternative in insulation applications: A DFT study on the physiochemical properties and decomposition pathways

• Published in: Computational and theoretical chemistry Vol. 1225; p. 114159
• Main Authors: Sinha, Nidhi, Choi, Heechol, Song, Mi-Young, Jang, Hyun-Jae, Oh, Yeon-Ho, Song, Ki-Dong
• Format: Journal Article
• Language: English
• Published: Elsevier B.V 01.07.2023
• Subjects: C3F6O; Decomposition pathways; Density functional theory; Physio-chemical properties; Recombination products; Transition state theory; Density functional theory; Transition state theory; Recombination products; Physio-chemical properties; C3F6O; Decomposition pathways
• ISSN: 2210-271X
• DOI: 10.1016/j.comptc.2023.114159

Quantum chemistry calculation on perfluoro-methyl-vinyl-ether with chemical formula C3F6O (CF2CFOCF3) is performed. The main aim is to explore this new gas in various scientific and industrial fields, especially in plasma applications. The obtained vertical ionisation energy and electron affinity are 10.336 eV and −1.377 eV respectively. The corresponding adiabatic values are 9.339 eV and 0.242 eV. Thus, the electron attachment property of PMVE is good and the ionisation process will be slowed down in the insulation medium. The band gap of PMVE is 11.19 eV which shows the good chemical stability of the molecule. We further present the decomposition pathways for the neutral, cation and anion of PMVE suggesting that CF3, CF3+ and C2F3O− are the most abundant species in the respective case. Further, F and CFx (x=1-3) are produced in large quantities in the entire decomposition pathway. Thus, the gas is suitable for plasma processes like etching and depositions along with insulating applications. The recombined stable products are largely non-toxic and hence are not hazardous for humans. [Display omitted]