- P-ISSN 1225-0163
- E-ISSN 2288-8985
- P-ISSN1225-0163
- E-ISSN2288-8985
- SCOPUS, ESCI, KCI
Article Detail
Home > Article Detail
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). Analytical Science and Technology, 26(1), 51-60, https://doi.org/10.5806/AST.2013.26.1.051
- Downloaded
- Viewed
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
Reference
1
L. C. Clark and F. Gollan, Sci., 152, 1755-1756 (1966).
2
K. C. Lowe, J. Mater. Chem., 16, 4189-4196 (2006).
3
Jean G. Riess, Chem. Rev., 101(9), 2797-2919 (2001).
4
K. C. Lowe, J. Fluorine Chem., 109, 59-65 (2001).
5
K. C. Lowe, Tissue Eng., 9(3), 389-399 (2003).
6
K. C. Lowe, J. Fluorine Chem., 118, 19-26 (2002).
7
P. F. F. Amaral, M. G. Freire, M. H. M. Rocha-Leão, I. M. Marrucho, J. A. P. Coutinho and M. A. Z. Coelho, Biotechnol. Bioeng., 99(3), 588-598 (2008).
8
M. K. Bakulin, V. I. Zakharov and E. V. Chebotarev, Appl. Biochem. Microbiol., 40(3), 266-271 (2004).
9
K. P. Shine, L. K. Gohar, M. D. Hurley, G. Marston, D. Martin, P. G. Simmonds, T. J. Wallington and M. Watkins, Atmos. Environ., 39, 1759-1763 (2005).
10
A. R. Ravishankara, S. Solomon, A. A. Turnipseed and R. F. Warren, Sci., 259, 194-199 (1993).
11
R. G. Harrison and T. G. Richmond, J. Am. Chem. Soc., 115(12), 5303-5304 (1993).
12
J. L. kiplinger, T. G. Richmond and C. E. Osterberg, Chem. Rev., 94(2), 373-431 (1994).
13
B. K. Bennett, R. G. Harrison and T. G. Richmond, J. Am. Chem. Soc., 116(24), 11165-11166 (1994).
14
R. A. Morris, T. M. Miller, A. A. Viggiano, J. F. Paulson, S. Solomon and G. Reid, J. Geophys. Res., 10(D1), 1287-1294 (1995).
15
G. Sanford, Tetrahedron, 59, 437-454 (2003).
16
J. F. Liebman, J. Fluorine Chem., 3, 27-33 (1973).
17
T. G. Richmond, Angew. Chem. Int. Ed., 39(18), 3241- 3244 (2000).
18
A. Paul, C. Wannere and H. F. Schaefer, J. Phys. Chem. A, 108(43), 9428-9434 (2004).
19
T. M. Miller, R. A. Morris, E. S. Miller, A. A. Viggiano and J. F. Paulson, Int. J. Mass. Spectrom. Ion Processes, 135, 195-205 (1994).
20
K. Hiraoka, T. Mizono, D. Eguchi and K. Takao, J. Chem. Phys., 116(17), 7574-7582 (2002).
21
T. M. Miller, J. F. Friedman and A. A. Viggiano, J. Chem. Phys., 120(15), 7024-7028 (2004).
22
G. A. Gallup, Chem. Phys. Lett., 399, 206-209 (2004)
23
E. P. Grimsrud, S. Chowdhury and P. J. Kebarle, Chem. Phys., 83(3), 1059-1068 (1985).
24
A. Paul, C. S. Wannere, V. Kasalova, P. V. R. Schleyer and H. F. Schaefer III, J. Am. Chem. Soc., 127(44), 15457-15469 (2005).
25
(a) A. D. Becke, J. Chem. Phys., 98, 5648 (1993).
26
C. Lee, W. Yang and R. G. Parr, Phys. Rev., B37, 785 (1988).
27
T. H. Dunning, J. Chem. Phys., 90, 1007 (1989).
28
M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannen berg, S. Dapprich, A. D. Daniels, Ö. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian 09, Revision A, Gaussian, Inc., Wallingford CT, 2009.
29
I. V. Beregovaya, L. N. Shchegoleva and V. I. Borovkov, J. Phys. Chem. A., 113(8), 1555-1558 (2009).
30
V. M. Senyavin, I. V. Kochikov and G. M. Kuramshina, J. Mol. Struct., 410-411, 463-466 (1997).
Other articles from this issue
- Nonitoring of amitraz, bromopropylate, coumaphos, cymiazole in honey samples sold in 2011
- Study on desorption characteristics by mixed resins of active carbons and ion exchange resins for perchlorate ion
- Analysis of gibberellic acid from fruits using HPLC/UV-vis
- Synthesis of poly(dialkyl or monoalkyl)silanes as silicon carbide precursors for ceramic matrix composites
- Investigation on sample throughput of large scale splitter-less gravitational SPLITT fractionation (GSF)
- Electrocatalytic activity of the bimetallic Pt-Ru catalysts doped TiO2-hollow sphere nanocomposites
- Theoretical study on the structures and the electron affinities of cyclic perfluoroalkanes (c-PFA)
- A 2H solid-state NMR study on the lipid phase change in the presence of an antimicrobial peptide
- Heavy metal exposure assessment of recycled plastic buckets
- Determination of allyl isothiocyanate, capsaicin and dihydrocapsaicin in pungent liquid samples
- Study on the analytical method using GC-MS for the accident preparedness substances
- QA/QC for 222Rn analysis in groundwater
- A study on development of CRM chrysotile in soil
- Quality inspections of active components in oxidative hair coloring products by UPLC
- Identification of N-terminal amino acids of ApPDE4 involved in targeting to plasma membrane and cellular morphological change by expression of N-terminal peptide
- more
Recommanded Articles
This website recommended the use the Chrome browser for journal website.