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Ketene Thermochemistry
Author(s) -
Simmie John M.,
Metcalfe Wayne K.,
Curran Henry J.
Publication year - 2008
Publication title -
chemphyschem
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.016
H-Index - 140
eISSN - 1439-7641
pISSN - 1439-4235
DOI - 10.1002/cphc.200800003
Subject(s) - ketene , thermochemistry , isodesmic reaction , standard enthalpy of formation , chemistry , standard enthalpy change of formation , computational chemistry , suboxide , organic chemistry , oxygen
Reaction intermediates: Enthalpies of formation, Δ H f (298.15 K), of ketene, methylketene and dimethylketene (also carbon suboxide, see figure) are computed with three compound basis set methods (CBS‐QB3, CBS‐APNO and G3) via a number of isodesmic reactions and also with the atomisation methodology.