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KMID : 0385520130260010051
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Analytical Science & Technology
2013 Volume.26 No. 1 p.51 ~ p.60
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Theoretical study on the structures and the electron affinities of cyclic perfluoroalkanes (c-PFA)
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Jeong Sung-Yup
Kim Seung-Joon
Shin Chang-Ho
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Abstract
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The geometrical parameters, vibrational frequencies, and adiabatic electron affinities (AEAs) for cCnF2n (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.
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KEYWORD
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perfluoroalkanes, perfluorodecalin, electron affinities, DFT
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