Zobrazeno 1 - 9
of 9
pro vyhledávání: '"Víctor M. Ramírez-Ramírez"'
Is the CH2OH + O2 → CH2 = O + HO2 Reaction Barrierless? An Ab Initio Study on the Reaction Mechanism
Publikováno v:
Theoretical Chemistry Accounts. 116:637-640
The reaction mechanism of the CH2OH + O2 gas-phase reaction was investigated by means of ab initio calculations. MP2 and QCISD methodologies were used to obtain the stationary points on the potential energy surface. Single-point high-level QCISD(T) c
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::fa4caa37aafb6b3ee906b4cb5928cdcf
https://doi.org/10.1007/s00214-006-0109-1
https://doi.org/10.1007/s00214-006-0109-1
Publikováno v:
Chemical Physics Letters. 409:23-28
The initial step of the d-limonene + OH gas-phase reaction mechanism was investigated by means of ab initio calculations. We have considered eight different possibilities for the OH addition, corresponding to the two C–C double bonds, the two C ato
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::23846653cda96740b611cac2b131fd80
https://doi.org/10.1016/j.cplett.2005.04.100
https://doi.org/10.1016/j.cplett.2005.04.100
Publikováno v:
Chemical Physics Letters. 406:404-408
The fate of two hydroxyalkyl radicals derived from the oxidation of isoprene with OH radical, resulting in the formation of two hydroxycarbonyls, was investigated by means of theoretical quantum chemistry methods. All the stationary points were optim
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::265d7976f0d8b7c8bb8cbb1b52670ab3
https://doi.org/10.1016/j.cplett.2005.03.001
https://doi.org/10.1016/j.cplett.2005.03.001
Publikováno v:
International Journal of Quantum Chemistry. 105:518-526
The formation reaction of both isomers of the methyl vinyl ketone (MVK) from the corresponding alkoxy radicals was investigated by means of theoretical methods based on quantum chemistry. Perturbative unrestricted Moller–Plesset (UMP2) and density
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::b5c93ed5545808b37bfa939e6f7e7121
https://doi.org/10.1002/qua.20723
https://doi.org/10.1002/qua.20723
Publikováno v:
Chemical Physics Letters. 391:152-156
The initial step of the mechanism of the OH + β-pinene gas-phase reaction was investigated by means of ab initio calculations. Four different possibilities for the OH addition to the double bond are discussed, corresponding to the addition on each C
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::2edf72dd6c38b3df116337b3fc2bdbb3
https://doi.org/10.1016/j.cplett.2004.04.089
https://doi.org/10.1016/j.cplett.2004.04.089
Publikováno v:
Journal of Computational Chemistry. 24:1321-1328
The deviation of the NH2 pseudo-first-order decay Arrhenius plots of the NH2 + O3 reaction at high ozone pressures measured by experimentalists, has been attributed to the regeneration of NH2 radicals due to the subsequent reactions of the products o
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::83b8e962af62a67c50deefb5f41fb59b
https://doi.org/10.1002/jcc.10287
https://doi.org/10.1002/jcc.10287
Publikováno v:
Chemical Physics Letters. 370:313-318
The gas-phase reaction HCO+O 2 →CO+HO 2 has been investigated by means of ab initio calculations. The mechanism can proceed through either a direct hydrogen abstraction or addition of O 2 to the formyl radical. The energy barriers calculated at the
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::4f87dd543188f106a6d33d964273f813
https://doi.org/10.1016/s0009-2614(03)00106-4
https://doi.org/10.1016/s0009-2614(03)00106-4
Publikováno v:
Journal of computational chemistry. 24(11)
The deviation of the NH(2) pseudo-first-order decay Arrhenius plots of the NH(2) + O(3) reaction at high ozone pressures measured by experimentalists, has been attributed to the regeneration of NH(2) radicals due to the subsequent reactions of the pr
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=pmid________::51023bcbafc447cb51843d149309cab7
https://pubmed.ncbi.nlm.nih.gov/12827673
https://pubmed.ncbi.nlm.nih.gov/12827673
Publikováno v:
Journal of Computational Chemistry; 2003, Vol. 24 Issue 11, p1321, 8p