Zobrazeno 1 - 3
of 3
pro vyhledávání: '"Zi-Man Jia"'
Publikováno v:
Atmospheric Environment. 183:135-143
In this work, a systematic investigation of the atmospheric oxidation mechanism of (CF3)2CXOCH3 and their oxidative products (CF3)2CXOCHO (X = H, F) initiated by OH radical or Cl atom is performed by density functional theory. This study reveals that
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::6095d3aa750646510626d795b4065294
https://doi.org/10.1016/j.atmosenv.2018.04.002
https://doi.org/10.1016/j.atmosenv.2018.04.002
Publikováno v:
ChemPhysChem. 16:1768-1776
The mechanism and kinetics of the reactions of CF(3)COOCH(2)CH(3), CF(2)HCOOCH(3), and CF(3)COOCH(3) with Cl and OH radicals are studied using the B3LYP, MP2, BHandHLYP, and M06-2X methods with the 6-311G(d,p) basis set. The study is further refined
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::30ab7f574fa97a199d3b7bd4b07de57e
https://doi.org/10.1002/cphc.201402799
https://doi.org/10.1002/cphc.201402799
Publikováno v:
Journal of Molecular Modeling. 20
The reaction of CHF2OCF2CHFCl with atomic chlorine was studied using B3LYP/6-311G(d,p), BHandHLYP/6-311G(d,p), and M06-2X/6-311G(d,p) methods and further using CCSD(T) and QCISD(T) methods. Two hydrogen abstraction channels were found for the title r
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::09e0c2ee21dbb3b13b1c662da0ec42f4
https://doi.org/10.1007/s00894-014-2419-x
https://doi.org/10.1007/s00894-014-2419-x