{"_id":"XhFhWP9L9JoDhRQ3i","bibbaseid":"nguyen-mccarthy-stanton-relativelyselectiveproductionofthesimplestcriegeeintermediateinach4o2electricdischargekineticanalysisofaplausiblemechanism-2014","downloads":0,"creationDate":"2017-01-12T21:32:07.027Z","title":"Relatively Selective Production of the Simplest Criegee Intermediate in a CH4/O2 Electric Discharge: Kinetic Analysis of a Plausible Mechanism.","author_short":["Nguyen, T., L.","McCarthy, M., C.","Stanton, J., F."],"year":2014,"bibtype":"article","biburl":null,"bibdata":{"title":"Relatively Selective Production of the Simplest Criegee Intermediate in a CH4/O2 Electric Discharge: Kinetic Analysis of a Plausible Mechanism.","type":"article","year":"2014","identifiers":"[object Object]","websites":"http://www.ncbi.nlm.nih.gov/pubmed/25405528","month":"11","day":"25","id":"43e20b97-a34c-3973-b67b-1522d00a6cbf","created":"2015-01-17T06:16:27.000Z","accessed":"2015-01-17","file_attached":"true","profile_id":"20dfd46a-aca3-3bc6-a8b4-f2c5cd8fb12d","group_id":"63e349d6-2c70-3938-9e67-2f6483f6cbab","last_modified":"2015-01-30T05:02:46.000Z","read":false,"starred":false,"authored":false,"confirmed":false,"hidden":false,"abstract":"High -accuracy coupled cluster methods in combination with microcanonical semiclassical transition state theory are used to investigate a plausible formation mechanism of the simplest Criegee intermediate in a CH4/O2 discharge experiment. Our results suggest that the Criegee intermediate is produced in a three-step process: (i) production of methyl radical by cleavage of a C-H bond of CH4; (ii) association of methyl radical with molecular oxygen to form a vibrationally excited methyl peroxy, which is in a rapid microequilibrium with the reactants; and finally, (iii) H-abstraction of CH3OO by O2, which results in the formation of cool CH2OO, which has insufficient internal energy to rearrange to dioxirane.","bibtype":"article","author":"Nguyen, Thanh Lam and McCarthy, Michael C and Stanton, John F","journal":"The journal of physical chemistry. A","bibtex":"@article{\n title = {Relatively Selective Production of the Simplest Criegee Intermediate in a CH4/O2 Electric Discharge: Kinetic Analysis of a Plausible Mechanism.},\n type = {article},\n year = {2014},\n identifiers = {[object Object]},\n websites = {http://www.ncbi.nlm.nih.gov/pubmed/25405528},\n month = {11},\n day = {25},\n id = {43e20b97-a34c-3973-b67b-1522d00a6cbf},\n created = {2015-01-17T06:16:27.000Z},\n accessed = {2015-01-17},\n file_attached = {true},\n profile_id = {20dfd46a-aca3-3bc6-a8b4-f2c5cd8fb12d},\n group_id = {63e349d6-2c70-3938-9e67-2f6483f6cbab},\n last_modified = {2015-01-30T05:02:46.000Z},\n read = {false},\n starred = {false},\n authored = {false},\n confirmed = {false},\n hidden = {false},\n abstract = {High -accuracy coupled cluster methods in combination with microcanonical semiclassical transition state theory are used to investigate a plausible formation mechanism of the simplest Criegee intermediate in a CH4/O2 discharge experiment. Our results suggest that the Criegee intermediate is produced in a three-step process: (i) production of methyl radical by cleavage of a C-H bond of CH4; (ii) association of methyl radical with molecular oxygen to form a vibrationally excited methyl peroxy, which is in a rapid microequilibrium with the reactants; and finally, (iii) H-abstraction of CH3OO by O2, which results in the formation of cool CH2OO, which has insufficient internal energy to rearrange to dioxirane.},\n bibtype = {article},\n author = {Nguyen, Thanh Lam and McCarthy, Michael C and Stanton, John F},\n journal = {The journal of physical chemistry. A}\n}","author_short":["Nguyen, T., L.","McCarthy, M., C.","Stanton, J., F."],"urls":{"Paper":"http://bibbase.org/service/mendeley/9edae5ec-3a23-3830-8934-2c27bef6ccbe/file/35031a6f-14b7-ff05-53cf-bc00fa3b5214/2014-Relatively_Selective_Production_of_the_Simplest_Criegee_Intermediate_in_a_CH4O2_Electric_Discharge_Kinetic_Analysis.pdf.pdf","Website":"http://www.ncbi.nlm.nih.gov/pubmed/25405528"},"bibbaseid":"nguyen-mccarthy-stanton-relativelyselectiveproductionofthesimplestcriegeeintermediateinach4o2electricdischargekineticanalysisofaplausiblemechanism-2014","role":"author","downloads":0},"search_terms":["relatively","selective","production","simplest","criegee","intermediate","ch4","electric","discharge","kinetic","analysis","plausible","mechanism","nguyen","mccarthy","stanton"],"keywords":[],"authorIDs":[]}