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

E. P.F. Lee; J. M. Dyke; Wan Ki Chow; F. T. Chau; Kam Wah Mok

doi:10.1016/j.cplett.2005.10.013

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

E. P.F. Lee, J. M. Dyke, Wan Ki Chow, F. T. Chau, Kam Wah Mok

Research output: Journal article publication › Journal article › Academic research › peer-review

4 Citations (Scopus)

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.

Original language	English
Pages (from-to)	256-260
Number of pages	5
Journal	Chemical Physics Letters
Volume	417
Issue number	1-3
DOIs	https://doi.org/10.1016/j.cplett.2005.10.013
Publication status	Published - 9 Jan 2006

ASJC Scopus subject areas

General Physics and Astronomy
Physical and Theoretical Chemistry

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10.1016/j.cplett.2005.10.013

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

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.",

author = "Lee, \{E. P.F.\} and Dyke, \{J. M.\} and Chow, \{Wan Ki\} and Chau, \{F. T.\} and Mok, \{Kam Wah\}",

year = "2006",

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doi = "10.1016/j.cplett.2005.10.013",

language = "English",

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T1 - DFT and ab initio calculations on the reaction between fluorine atoms and the fire suppressant, 2-H heptafluoropropane

AU - Lee, E. P.F.

AU - Dyke, J. M.

AU - Chow, Wan Ki

AU - Chau, F. T.

AU - Mok, Kam Wah

PY - 2006/1/9

Y1 - 2006/1/9

N2 - 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.

AB - 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.

UR - https://www.scopus.com/pages/publications/29144440860

U2 - 10.1016/j.cplett.2005.10.013

DO - 10.1016/j.cplett.2005.10.013

M3 - Journal article

SN - 0009-2614

VL - 417

SP - 256

EP - 260

JO - Chemical Physics Letters

JF - Chemical Physics Letters

IS - 1-3

ER -

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

Abstract

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