Theoretical study of methyl hypofluorite (CH sub 3 OF) and related compounds
- Chemical Technology Division/Materials Science Division, Argonne National Laboratory, Argonne, Illinois (USA)
- Department of Chemistry, Carnegie Mellon University, Pittsburgh, Pennsylvania (USA)
The Gaussian-2 (G2) theoretical procedure, based on {ital ab} {ital initio} molecular orbital theory, is used to calculate the energies of CH{sub 3}OF, CH{sub 3}OF{sup +}, and related compounds. In this study we have found methyl hypofluorite to have a trans {ital C}{sub {ital s}} structure and to be stable with respect to loss of fluorine by 45.9 kcal/mol. The energies of fragmentation processes of methyl hypofluorite calculated from G2 theory are in agreement with those measured by Ruscic, Appelman, and Berkowitz (J. Chem. Phys. {bold 95}, XXX (1991)) and support their interpretation of the photoionization data. The theoretical enthalpy of formation {Delta}{ital H}{sup 0}{sub {ital f}0}(CH{sub 3}OF) of {minus}21.0 kcal/mol is in agreement with the experimental value ({ge}{minus}23.0{plus minus}0.7 kcal/mol) derived from the photoionization data. The ordering of the O--F bond strengths in the series of molecules OF, HOF, and CH{sub 3}OF is OF{gt}HOF{gt}CH{sub 3}OF and the C--O bond strength is 6--8 kcal/mol weaker in methyl hypofluorite than in methanol.
- DOE Contract Number:
- W-31-109-ENG-38
- OSTI ID:
- 5073163
- Journal Information:
- Journal of Chemical Physics; (United States), Vol. 95:11; ISSN 0021-9606
- Country of Publication:
- United States
- Language:
- English
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ORGANIC FLUORINE COMPOUNDS
FORMATION FREE ENTHALPY
CHEMICAL BONDS
MOLECULAR ORBITAL METHOD
MOLECULAR STRUCTURE
STABILITY
ENERGY
FREE ENTHALPY
ORGANIC COMPOUNDS
ORGANIC HALOGEN COMPOUNDS
PHYSICAL PROPERTIES
THERMODYNAMIC PROPERTIES
640302* - Atomic
Molecular & Chemical Physics- Atomic & Molecular Properties & Theory