The acetyloxy (CH3COO) radical is commonly involved in atmospheric reactions. To-date, most computational studies of this theory have either exclusively studied symmetric (Cs) structures, or have located such structures as minima with optimizations performed with relatively low levels of computation. Our work investigates the structure of this radical with intensive calculations using newly developed density functional (DFT) methods and large basis sets. We present optimizations of the acetyloxy radical using the M052X DFT method and several basis sets. The highest level calculations show that the correct point group of this species to be a C1 structure (C1-M) slightly distorted from the symmetric Cs structure in which all atoms of the CO2 moiety are in-plane with a methyl hydrogen (structure CS-1). The relative stability of the asymmetric minimum C1-M are compared to the energy of CS-1 and the other possible Cs structure, in which the CO2 moiety is rotated 90�.

Systematic determination of the structure and point group of the CH<sub>3</sub>COO radical from density functional calculations

241st National Meeting (2011)

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Systematic determination of the structure and point group of the CH3COO radical from density functional calculations

Systematic determination of the structure and point group of the CH₃COO radical from density functional calculations