Abstract：
:The mechanism of the chemical reaction of H2O with three stabilized Criegee intermediates (stabCI-OO, stabCI-CH3-OO and stabCIx-OO) produced via the limonene ozonolysis reaction has been investigated using ab initio and DFT (Density Functional Theory) methods. It has been shown that the formation of the hydrogen-bonded complexes is followed by two different reaction pathways, leading to the formation of either OH radicals via water-catalyzed H migration or of α-hydroxy hydroperoxide. Both pathways were found to be essential sources of atmospheric OH radical and H2O2 making a significant contribution to the formation of secondary aerosols in the Earth's atmosphere. The activation energies at the CCSD(T)/6-31G(d) + CF level of theory were found to be in the range of 14.70-21.98 kcal mol-1. The formation of α-hydroxy hydroperoxide for the reaction of stabCIx-OO and H2O with the activation energy of 14.70 kcal mol-1 is identified as the most favorable pathway.
journal_name
Int J Mol Scijournal_title
International journal of molecular sciencesauthors
Jiang L,Lan R,Xu YS,Zhang WJ,Yang Wdoi
10.3390/ijms14035784subject
Has Abstractpub_date
2013-03-12 00:00:00pages
5784-805issue
3issn
1422-0067pii
ijms14035784journal_volume
14pub_type
杂志文章abstract：:Ascorbate oxidase (AO) plays important roles in plant growth and development. Previously, we reported a cotton AO gene that acts as a positive factor in cell growth. Investigations on Gossypium hirsutum AO (GhAO) family genes and their multiple functions are limited. The present study identified eight GhAO family gene...
journal_title：International journal of molecular sciences
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journal_title：International journal of molecular sciences
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