Ketene thermochemistry

Henry Curran; John M. Simmie

doi:10.1002/cphc.200800003

Ketene thermochemistry

Henry Curran, John M. Simmie

University of Galway

Research output: Contribution to a Journal (Peer & Non Peer) › Article › peer-review

11 Citations (Scopus)

Abstract

(Figure Presented) Reaction intermediates: Enthalpies of formation, ΔH_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.

Original language	English (Ireland)
Pages (from-to)	700-702
Number of pages	2
Journal	Chemphyschem
Volume	9
Issue number	5
DOIs	https://doi.org/10.1002/cphc.200800003
Publication status	Published - 1 Apr 2008

Keywords

Ab initio calculations
Enthalpies of formation
Ketenes
Reaction intermediates
Thermodynamics

Authors (Note for portal: view the doc link for the full list of authors)

Authors
Simmie, JM;Metcalfe, WK;Curran, HJ

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10.1002/cphc.200800003

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title = "Ketene thermochemistry",

abstract = "(Figure Presented) Reaction intermediates: Enthalpies of formation, ΔHf(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.",

keywords = "Ab initio calculations, Enthalpies of formation, Ketenes, Reaction intermediates, Thermodynamics",

author = "Henry Curran and Simmie, \{John M.\}",

year = "2008",

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doi = "10.1002/cphc.200800003",

language = "English (Ireland)",

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TY - JOUR

T1 - Ketene thermochemistry

AU - Curran, Henry

AU - Simmie, John M.

PY - 2008/4/1

Y1 - 2008/4/1

N2 - (Figure Presented) Reaction intermediates: Enthalpies of formation, ΔHf(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.

AB - (Figure Presented) Reaction intermediates: Enthalpies of formation, ΔHf(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.

KW - Ab initio calculations

KW - Enthalpies of formation

KW - Ketenes

KW - Reaction intermediates

KW - Thermodynamics

UR - https://www.scopus.com/pages/publications/42149107491

U2 - 10.1002/cphc.200800003

DO - 10.1002/cphc.200800003

M3 - Article

VL - 9

SP - 700

EP - 702

JO - Chemphyschem

JF - Chemphyschem

IS - 5

ER -

Ketene thermochemistry

Abstract

Keywords

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