- P-ISSN 1225-0163
- E-ISSN 2288-8985
- P-ISSN1225-0163
- E-ISSN2288-8985
- SCOPUS, ESCI, KCI
Article Detail
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Theoretical study on the structures and the electron affinities of cyclic perfluoroalkanes (c-PFA)
Analytical Science and Technology / Analytical Science and Technology, (P)1225-0163; (E)2288-8985
2013, v.26 no.1, pp.51-60
https://doi.org/10.5806/AST.2013.26.1.051
&
(2013). Theoretical study on the structures and the electron affinities of cyclic perfluoroalkanes (c-PFA). , 26(1), 51-60, https://doi.org/10.5806/AST.2013.26.1.051
Abstract
The geometrical parameters, vibrational frequencies, and adiabatic electron affinities (AEAs) for c-CnF2n (n=8, 9) and C10F18 (perfluorodecalin) have been investigated using various quantum mechanical techniques. The possible structures for the neutrals and anions of c-PFA are fully optimized and electron affinities are predicted using energy difference between the neutral and anion. The harmonic vibrational frequencies are also determined and zero-point vibrational energies (ZPVEs) are considered for the better prediction of the electron affinities. The electron affinities are predicted to be 1.18 eV for c-C8F16 (ortho), 1.37 eV for c-C9F18,and 1.38 eV for C10F18 (perfluorodecalin) at the MP2 level of theory after ZPVE correction.
- keywords
- perfluoroalkanes, perfluorodecalin, electron affinities, DFT
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