Gas phase reactions between acetylene radical cation and water. energies, structures and formation mechanism of C2H3O+ and C2H4O+center dot ions. Momoh, P., O., Xie, E., Abrash, S., A., Meot-Ner, M., & El-Shall, M., S. Journal of Physical Chemistry A, 112(27):6066-6073, 2008. Paper Website abstract bibtex Reactions of the acetylene radical cation (C2H2+center dot) with H2O were investigated using ion mobility mass spectrometry. The primary products are the C2H3O+ and C2H4O+center dot ions, produced with an overall rate coefficient k(300 K) = 2(+/- 0.6) > 10(-11) cm(3) s(-1) that increases with decreasing temperature. The C2H4O+center dot (adduct) vs C2H3O+ (H loss) ratio also increases with decreasing temperature, and with increasing third-body pressure. Ab initio calculations on the products showed seven stable C2H3O+ isomers and eleven stable C2H4O+center dot isomers. In the C2H4O+center dot adduct channel, the reactivity and energetics suggest that the adduct is the H2C=CHOH+center dot (vinyl alcohol) ion. In the C2H3O+ channel, the H loss occurs exclusively from water. The C2H3O+ product ion undergoes slow deprotonation by water to form H+(H2O)(n), clusters. The reactivity, combined with energetics, suggests that the protonated ketene CH2COH+ is the most likely observed C2H3O+ ion probably with some contribution from the cyclic c-CH2CHO+ ion.
@article{
title = {Gas phase reactions between acetylene radical cation and water. energies, structures and formation mechanism of C2H3O+ and C2H4O+center dot ions},
type = {article},
year = {2008},
identifiers = {[object Object]},
keywords = {1ST PRINCIPLES,BENZENE,CHEMISTRY,CLUSTERS,DEPROTONATION,HYDROGEN-BOND,MOBILITY,SOLVATION,SPECTROSCOPY,STEPWISE HYDRATION},
pages = {6066-6073},
volume = {112},
websites = {<Go to ISI>://000257335000003},
id = {8f5b995a-2d18-343c-bef0-ae41aa1f4ad6},
created = {2015-05-08T02:31:04.000Z},
file_attached = {true},
profile_id = {f8c267c4-4c39-31dc-80fa-3a9691373386},
group_id = {63e349d6-2c70-3938-9e67-2f6483f6cbab},
last_modified = {2015-05-08T12:56:44.000Z},
read = {false},
starred = {false},
authored = {false},
confirmed = {true},
hidden = {false},
source_type = {Journal Article},
notes = {Momoh, Paul O. Xie, Enli Abrash, Samuel A. Meot-Ner (Mautner), Michael El-Shall, M. Samy},
abstract = {Reactions of the acetylene radical cation (C2H2+center dot) with H2O were investigated using ion mobility mass spectrometry. The primary products are the C2H3O+ and C2H4O+center dot ions, produced with an overall rate coefficient k(300 K) = 2(+/- 0.6) > 10(-11) cm(3) s(-1) that increases with decreasing temperature. The C2H4O+center dot (adduct) vs C2H3O+ (H loss) ratio also increases with decreasing temperature, and with increasing third-body pressure. Ab initio calculations on the products showed seven stable C2H3O+ isomers and eleven stable C2H4O+center dot isomers. In the C2H4O+center dot adduct channel, the reactivity and energetics suggest that the adduct is the H2C=CHOH+center dot (vinyl alcohol) ion. In the C2H3O+ channel, the H loss occurs exclusively from water. The C2H3O+ product ion undergoes slow deprotonation by water to form H+(H2O)(n), clusters. The reactivity, combined with energetics, suggests that the protonated ketene CH2COH+ is the most likely observed C2H3O+ ion probably with some contribution from the cyclic c-CH2CHO+ ion.},
bibtype = {article},
author = {Momoh, P O and Xie, E and Abrash, S A and Meot-Ner, M and El-Shall, M S},
journal = {Journal of Physical Chemistry A},
number = {27}
}
Downloads: 0
{"_id":"aWMLXYePWRGvrTcm3","bibbaseid":"momoh-xie-abrash-meotner-elshall-gasphasereactionsbetweenacetyleneradicalcationandwaterenergiesstructuresandformationmechanismofc2h3oandc2h4ocenterdotions-2008","downloads":0,"creationDate":"2017-01-12T21:32:09.948Z","title":"Gas phase reactions between acetylene radical cation and water. energies, structures and formation mechanism of C2H3O+ and C2H4O+center dot ions","author_short":["Momoh, P., O.","Xie, E.","Abrash, S., A.","Meot-Ner, M.","El-Shall, M., S."],"year":2008,"bibtype":"article","biburl":null,"bibdata":{"title":"Gas phase reactions between acetylene radical cation and water. energies, structures and formation mechanism of C2H3O+ and C2H4O+center dot ions","type":"article","year":"2008","identifiers":"[object Object]","keywords":"1ST PRINCIPLES,BENZENE,CHEMISTRY,CLUSTERS,DEPROTONATION,HYDROGEN-BOND,MOBILITY,SOLVATION,SPECTROSCOPY,STEPWISE HYDRATION","pages":"6066-6073","volume":"112","websites":"<Go to ISI>://000257335000003","id":"8f5b995a-2d18-343c-bef0-ae41aa1f4ad6","created":"2015-05-08T02:31:04.000Z","file_attached":"true","profile_id":"f8c267c4-4c39-31dc-80fa-3a9691373386","group_id":"63e349d6-2c70-3938-9e67-2f6483f6cbab","last_modified":"2015-05-08T12:56:44.000Z","read":false,"starred":false,"authored":false,"confirmed":"true","hidden":false,"source_type":"Journal Article","notes":"Momoh, Paul O. Xie, Enli Abrash, Samuel A. Meot-Ner (Mautner), Michael El-Shall, M. Samy","abstract":"Reactions of the acetylene radical cation (C2H2+center dot) with H2O were investigated using ion mobility mass spectrometry. The primary products are the C2H3O+ and C2H4O+center dot ions, produced with an overall rate coefficient k(300 K) = 2(+/- 0.6) > 10(-11) cm(3) s(-1) that increases with decreasing temperature. The C2H4O+center dot (adduct) vs C2H3O+ (H loss) ratio also increases with decreasing temperature, and with increasing third-body pressure. Ab initio calculations on the products showed seven stable C2H3O+ isomers and eleven stable C2H4O+center dot isomers. In the C2H4O+center dot adduct channel, the reactivity and energetics suggest that the adduct is the H2C=CHOH+center dot (vinyl alcohol) ion. In the C2H3O+ channel, the H loss occurs exclusively from water. The C2H3O+ product ion undergoes slow deprotonation by water to form H+(H2O)(n), clusters. The reactivity, combined with energetics, suggests that the protonated ketene CH2COH+ is the most likely observed C2H3O+ ion probably with some contribution from the cyclic c-CH2CHO+ ion.","bibtype":"article","author":"Momoh, P O and Xie, E and Abrash, S A and Meot-Ner, M and El-Shall, M S","journal":"Journal of Physical Chemistry A","number":"27","bibtex":"@article{\n title = {Gas phase reactions between acetylene radical cation and water. energies, structures and formation mechanism of C2H3O+ and C2H4O+center dot ions},\n type = {article},\n year = {2008},\n identifiers = {[object Object]},\n keywords = {1ST PRINCIPLES,BENZENE,CHEMISTRY,CLUSTERS,DEPROTONATION,HYDROGEN-BOND,MOBILITY,SOLVATION,SPECTROSCOPY,STEPWISE HYDRATION},\n pages = {6066-6073},\n volume = {112},\n websites = {<Go to ISI>://000257335000003},\n id = {8f5b995a-2d18-343c-bef0-ae41aa1f4ad6},\n created = {2015-05-08T02:31:04.000Z},\n file_attached = {true},\n profile_id = {f8c267c4-4c39-31dc-80fa-3a9691373386},\n group_id = {63e349d6-2c70-3938-9e67-2f6483f6cbab},\n last_modified = {2015-05-08T12:56:44.000Z},\n read = {false},\n starred = {false},\n authored = {false},\n confirmed = {true},\n hidden = {false},\n source_type = {Journal Article},\n notes = {Momoh, Paul O. Xie, Enli Abrash, Samuel A. Meot-Ner (Mautner), Michael El-Shall, M. Samy},\n abstract = {Reactions of the acetylene radical cation (C2H2+center dot) with H2O were investigated using ion mobility mass spectrometry. The primary products are the C2H3O+ and C2H4O+center dot ions, produced with an overall rate coefficient k(300 K) = 2(+/- 0.6) > 10(-11) cm(3) s(-1) that increases with decreasing temperature. The C2H4O+center dot (adduct) vs C2H3O+ (H loss) ratio also increases with decreasing temperature, and with increasing third-body pressure. Ab initio calculations on the products showed seven stable C2H3O+ isomers and eleven stable C2H4O+center dot isomers. In the C2H4O+center dot adduct channel, the reactivity and energetics suggest that the adduct is the H2C=CHOH+center dot (vinyl alcohol) ion. In the C2H3O+ channel, the H loss occurs exclusively from water. The C2H3O+ product ion undergoes slow deprotonation by water to form H+(H2O)(n), clusters. The reactivity, combined with energetics, suggests that the protonated ketene CH2COH+ is the most likely observed C2H3O+ ion probably with some contribution from the cyclic c-CH2CHO+ ion.},\n bibtype = {article},\n author = {Momoh, P O and Xie, E and Abrash, S A and Meot-Ner, M and El-Shall, M S},\n journal = {Journal of Physical Chemistry A},\n number = {27}\n}","author_short":["Momoh, P., O.","Xie, E.","Abrash, S., A.","Meot-Ner, M.","El-Shall, M., S."],"urls":{"Paper":"http://bibbase.org/service/mendeley/9edae5ec-3a23-3830-8934-2c27bef6ccbe/file/712798cc-4d8b-628d-7b89-1675d0ea8d32/2008-Gas_phase_reactions_between_acetylene_radical_cation_and_water._energies_structures_and_formation_mechanism_of_C2H3.pdf.pdf","Website":"<Go to ISI>://000257335000003"},"bibbaseid":"momoh-xie-abrash-meotner-elshall-gasphasereactionsbetweenacetyleneradicalcationandwaterenergiesstructuresandformationmechanismofc2h3oandc2h4ocenterdotions-2008","role":"author","keyword":["1ST PRINCIPLES","BENZENE","CHEMISTRY","CLUSTERS","DEPROTONATION","HYDROGEN-BOND","MOBILITY","SOLVATION","SPECTROSCOPY","STEPWISE HYDRATION"],"downloads":0},"search_terms":["gas","phase","reactions","between","acetylene","radical","cation","water","energies","structures","formation","mechanism","c2h3o","c2h4o","center","dot","ions","momoh","xie","abrash","meot-ner","el-shall"],"keywords":["1st principles","benzene","chemistry","clusters","deprotonation","hydrogen-bond","mobility","solvation","spectroscopy","stepwise hydration"],"authorIDs":[]}