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Cover Image, Volume 119, Issue 21
Publication year - 2019
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Reports
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.26050
Subject(s) - cover (algebra) , formic acid , combustion , chemistry , organic chemistry , mechanical engineering , engineering
Keto‐enol tautomerizations are important reactions under atmospheric and combustion conditions. The work by Monge‐Palacios and colleagues in e25954 reports a detailed kinetic study of the formic acid‐catalyzed keto‐enol tautomerizations of propen‐2‐ol, 1‐propenol and vinyl alcohol. The small‐curvature approach was used to show a pronounced tunneling effect which cannot be described by other theoretical approaches that do not consider the curvature of the reaction path (e.g., Eckart approach). Chemical kinetic modeling is employed to predict the fate of enols under combustion conditions, and their calculated rate constants may help explain the fate of organic acids in the atmosphere. DOI: 10.1002/qua.25954