What are the enthalpy of formation and the stabilization energy of acrolein?

被引：0
|
作者：
Errol Lewars
Joel F. Liebman
机构：
[1] Trent University,Department of Chemistry
[2] University of Maryland,Department of Chemistry and Biochemistry
来源：
Structural Chemistry | 2013年 / 24卷
关键词：
“Acrylo” species; CBS–QB3 and G4MP2 quantum chemical calculations; Conjugation energy; Delocalization energy; Enones; Enthalpies of formation and of reaction; Global environment; Human health; Stabilization energy;
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摘要：
Acrolein (propenal) is a ubiquitous compound in the global environment with diverse deleterious ramifications for human health. Despite its importance, its measured enthalpy of formation is still contentious. Using high level quantum chemical calculations, we recommend a consensus value of −65 ± 3 kJ mol−1 for the gas phase species. Comparison is made with the other “acrylo” species, acrylonitrile and acrylic acid, and to other conjugated species such as butadiene and crotonaldehyde.
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页码：741 / 744
页数：3
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