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- W1931972009 abstract "Abstract Carbonyl oxides have multiple impacts on the atmosphere and on combustion. This review focuses on what electronic structure calculations, particularly those involving ab initio composite methods and density functional theory (DFT), have revealed about carbonyl oxide chemistry in combustion and atmospheric systems. Reliable electronic structure calculations consistently reveal that carbonyl oxides have little diradical character, which means that much of their chemistry can be modeled accurately by single‐reference methods. Computation predicts that carbonyl oxides form in the low‐temperature combustion of ethers, and, given that carbonyl oxides form hydroxyl radical ( ⋅ OH), they likely contribute to chain branching. The atmospheric ozonolysis of acyclic alkenes leads to moderately chemically activated carbonyl oxides, making it necessary to treat both their unimolecular and bimolecular reactions. CCSD(T) calculations with triple‐zeta basis sets and CCSD(T)‐based composite methods can predict aspects of carbonyl oxide chemistry like the yield of ⋅ OH that agree with experiment, but the accuracy of these predictions also depend on statistical thermodynamic assumptions. DFT predictions regarding carbonyl oxide chemistry are often inaccurate. Recent experimental studies have corroborated the long‐standing quantum chemical prediction that carbonyl oxides with alkyl substituents either syn or anti to the peroxy bond have dramatically different unimolecular and bimolecular reactivity." @default.
- W1931972009 created "2016-06-24" @default.
- W1931972009 creator A5039206118 @default.
- W1931972009 date "2014-04-28" @default.
- W1931972009 modified "2023-10-12" @default.
- W1931972009 title "Quantum chemical studies of carbonyl oxide chemistry in combustion and in the lower atmosphere" @default.
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