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DFT and ab initio calculations on the reaction between fluorine atoms and the fire suppressant, 2-H heptafluoropropane

DFT and ab initio calculations on the reaction between fluorine atoms and the fire suppressant, 2-H heptafluoropropane
DFT and ab initio calculations on the reaction between fluorine atoms and the fire suppressant, 2-H heptafluoropropane
Benchmark values for the reaction enthalpy (298 K) and the barrier height(0 K) of the reaction, CF3CHFCF3 + F -> CF3CFCF3 + HF, have been calculated at state-of-the-art ab initio level to be -34.7 +/- 1.0 and -0.9 +/- 0.9 kcal/mole, respectively. The B3LYP, BH&HLYP, BB1K, MPW1K, MPWB1K and TPSS1KCIS functionals and the model method, the integrated molecular orbital + molecular orbital (IMOMO) method, have also been used to study this reaction.
energies, states, imomm
0009-2614
256-260
Lee, E.P.F.
f47c6d5d-2d1f-4f03-a3ff-03658812d80b
Dyke, J.M.
46393b45-6694-46f3-af20-d7369d26199f
Chow, W.K.
645c4f9d-1fc6-48b1-bd0f-4d826c5f363f
Chau, F.T.
2dfdd3c2-3c2e-4cd9-8237-8a1a556eb550
Mok, D.K.W.
49a4e516-0e71-4f59-a3ec-bd607b47ef33
Lee, E.P.F.
f47c6d5d-2d1f-4f03-a3ff-03658812d80b
Dyke, J.M.
46393b45-6694-46f3-af20-d7369d26199f
Chow, W.K.
645c4f9d-1fc6-48b1-bd0f-4d826c5f363f
Chau, F.T.
2dfdd3c2-3c2e-4cd9-8237-8a1a556eb550
Mok, D.K.W.
49a4e516-0e71-4f59-a3ec-bd607b47ef33

Lee, E.P.F., Dyke, J.M., Chow, W.K., Chau, F.T. and Mok, D.K.W. (2006) DFT and ab initio calculations on the reaction between fluorine atoms and the fire suppressant, 2-H heptafluoropropane. Chemical Physics Letters, 417 (1-3), 256-260. (doi:10.1016/j.cplett.2005.10.013).

Record type: Article

Abstract

Benchmark values for the reaction enthalpy (298 K) and the barrier height(0 K) of the reaction, CF3CHFCF3 + F -> CF3CFCF3 + HF, have been calculated at state-of-the-art ab initio level to be -34.7 +/- 1.0 and -0.9 +/- 0.9 kcal/mole, respectively. The B3LYP, BH&HLYP, BB1K, MPW1K, MPWB1K and TPSS1KCIS functionals and the model method, the integrated molecular orbital + molecular orbital (IMOMO) method, have also been used to study this reaction.

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More information

Published date: 2006
Keywords: energies, states, imomm

Identifiers

Local EPrints ID: 44480
URI: http://eprints.soton.ac.uk/id/eprint/44480
ISSN: 0009-2614
PURE UUID: 0ef44f23-fcf7-4da2-9732-29b8cd3b7266
ORCID for J.M. Dyke: ORCID iD orcid.org/0000-0002-9808-303X

Catalogue record

Date deposited: 02 Mar 2007
Last modified: 20 Jul 2019 01:27

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