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• W1978531310 abstract "The reaction of dimethyl ether (1) with atomic oxygen generated by photolysis of ozone or N2O was examined in low-temperature matrices. The major reaction products are two conformers of methoxymethanol (5). IR absorptions of the products were assigned by isotopic labeling (18O and D) and DFT calculations at the B3LYP/6-311++G(d,p) level of theory. The mechanism of the formation of 5, in particular H abstraction from 1 by atomic oxygen (O3P and O1D), was investigated using UMP, UCCSD(T), and UDFT. In both the H abstraction and the O(1D) insertion reaction, the out-of-plane C−H bonds of 1 are preferentially attacked since the in-plane C−H bonds are about 10 kcal/mol stronger. In the case of a reaction with O(3P), an Arrhenius activation energy of 3.5 kcal/mol is calculated at 298 K, which compares well with an experimental value of 2.85 kcal/mol. In the exit channel of the reaction, a radical−radical complex between CH3CH2• and •OH (−2.7 kcal/mol relative to separated products) is found. The latter is the starting point for the formation of 5 and helps to rationalize the stereoselectivity of the reaction leading to particular conformations of 5." @default.
• W1978531310 created "2016-06-24" @default.
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• W1978531310 date "1999-04-24" @default.
• W1978531310 modified "2023-10-09" @default.
• W1978531310 title "Reactions of Dimethyl Ether with Atomic Oxygen: A Matrix Isolation and a Quantum Chemical Study" @default.
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• W1978531310 doi "https://doi.org/10.1021/jp984631f" @default.
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