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- W2018014749 abstract "The reactions between fifteen carbonyl oxides and water have been investigated with the aim of contributing to a better understanding of the effects of the substituents in the reactivity of carbonyl oxides. We have employed density functional theory and large scale ab initio methods (CCSD(T), CASSCF, and CASPT2), combined with transition state theory, to investigate the addition of water to carbonyl oxide and, for those carbonyl oxides having a methyl substituent in syn, the hydrogen transfer from the methyl group to the terminal oxygen of carbonyl oxide. In this case, the water acts as a catalyst and this reaction can contribute to the atmospheric formation of a hydroxyl radical. Carbonyl oxides with electron withdrawing substituents and zwitterionic character have low energy barriers and react fast, whereas carbonyl oxides with electron releasing substituents have high energy barriers and react slowly. The position of the substituents plays also an important role and carbonyl oxides having a hydrogen atom substituent in syn react faster than carbonyl oxides having a hydrogen atom substituent in anti. The differences in the reactivity of different substituted carbonyl oxides raise up to ten orders of magnitude and the branching ratios for the two different reactions investigated are also reported." @default.
- W2018014749 created "2016-06-24" @default.
- W2018014749 creator A5062843718 @default.
- W2018014749 creator A5067761441 @default.
- W2018014749 creator A5077002010 @default.
- W2018014749 date "2011-01-01" @default.
- W2018014749 modified "2023-10-03" @default.
- W2018014749 title "Effects of the substituents on the reactivity of carbonyl oxides. A theoretical study on the reaction of substituted carbonyl oxides with water" @default.
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- W2018014749 doi "https://doi.org/10.1039/c1cp20872a" @default.
- W2018014749 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/21687896" @default.
- W2018014749 hasPublicationYear "2011" @default.
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