The heat of formation of 2-H heptafluoropropane by ab initio calculations

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

Research output: Journal article publicationJournal articleAcademic researchpeer-review

10 Citations (Scopus)

Abstract

The heat of formation of the fire suppressant, 2-H Heptafluoropropane, which is a replacement for ozone depleting halons, ΔHf, 298 K(CF3CHFCF3), has been calculated at the B3LYP, MP2 and CCSD(T) levels with basis sets of up to cc-pVQZ quality, and with the model chemistry methods: G2(MP2), G2, G3 and CBS-Q, employing three reaction schemes. The CBS limit value of -370.6 ± 2.3 kcal/mol obtained is believed to be the most reliable value currently available. This is recommended to be used in thermochemical/kinetic modelling of the inhibition chemistry of CF3CHFCF3in flames.
Original languageEnglish
Pages (from-to)32-36
Number of pages5
JournalChemical Physics Letters
Volume402
Issue number1-3
DOIs
Publication statusPublished - 24 Jan 2005

ASJC Scopus subject areas

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

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