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  • Sun, Xiaomin  (4)
  • Chemistry/Pharmacy  (4)
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  • Chemistry/Pharmacy  (4)
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  • 1
    Online Resource
    Online Resource
    Quantum chemical study on the atmospheric photooxidation of ethyl acetate
    Canadian Science Publishing ; 2014
    In:  Canadian Journal of Chemistry Vol. 92, No. 9 ( 2014-09), p. 814-820
    Details
    In: Canadian Journal of Chemistry, Canadian Science Publishing, Vol. 92, No. 9 ( 2014-09), p. 814-820
    Abstract: The mechanism for OH radical initiated atmospheric photoxidation reaction of ethyl acetate was carried out by using the density functional theory method. Geometries have been optimized at the B3LYP level with a standard 6-31G(d,p) basis set. The single-point energy calculations have been performed at the MP2/6-31G(d), MP2/6-311++G(d,p), and CCSD(T)/6-31G(d) levels, respectively. All of the possible degradation channels involved in the oxidation of ethyl acetate by OH radicals have been presented and discussed. Among the five possible hydrogen abstraction pathways of the reaction of ethyl acetate with OH radicals, the hydrogen abstractions from the C1–H3 and C2–H5 bonds are the dominant reaction pathways due to the low potential barriers and strong exothermicity. The β-ester rearrangement of IM6 is energetically favorable but is not expected to be important. The α-ester rearrangement reaction and O 2 direct abstraction from IM17 are the more favorable pathways and are strongly competitive. In addition, the α-ester rearrangement reaction is confirmed to be a one-step process. Acetic acid, formic acetic anhydride, acetoxyacetaldehyde, and acetic anhydride are the main products for the reaction of ethyl acetate with OH radicals.
    Type of Medium: Online Resource
    ISSN: 0008-4042 , 1480-3291
    URL: Article
    DOI: 10.1139/cjc-2014-0199
    RVK:
    VA 2870
    Language: English
    Publisher: Canadian Science Publishing
    Publication Date: 2014
    detail.hit.zdb_id: 1482256-8
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    Online Resource
  • 2
    Online Resource
    Online Resource
    The mechanism and kinetics of the HCO + HONO → HCHO + NO 2 reaction — A DFT study
    Canadian Science Publishing ; 2007
    In:  Canadian Journal of Chemistry Vol. 85, No. 7-8 ( 2007-07-01), p. 453-460
    Details
    In: Canadian Journal of Chemistry, Canadian Science Publishing, Vol. 85, No. 7-8 ( 2007-07-01), p. 453-460
    Abstract: The hydrogen-transfer reaction of HCO + HNO 2 → HCHO + NO 2 has been studied using both the density function theory (DFT) and high-level ab initio method. Three complete reaction paths have been located for the transfer reaction. Geometry optimization and frequency calculation have been performed at the B3LYP/6-311++G** level. QCISD(T) and G3B3 methods have been used to verify the single-point energy. On the basis of the ab initio data, the rate constants have been deduced over a temperature range of 300–3000 K using the transition-state theory and canonical variational transition-state theory with small-curvature tunneling effect. The calculated rate constants have been compared with the previous reported values.Key words: density function theory, reaction mechanism, variational transition-state theory, rate constant.
    Type of Medium: Online Resource
    ISSN: 0008-4042 , 1480-3291
    URL: Article
    DOI: 10.1139/v07-044
    RVK:
    VA 2870
    Language: English
    Publisher: Canadian Science Publishing
    Publication Date: 2007
    detail.hit.zdb_id: 1482256-8
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    Online Resource
  • 3
    Online Resource
    Online Resource
    OH-initiated AOPs degradation mechanism of ibuprofen in aqueous environments
    Canadian Science Publishing ; 2014
    In:  Canadian Journal of Chemistry Vol. 92, No. 9 ( 2014-09), p. 831-837
    Details
    In: Canadian Journal of Chemistry, Canadian Science Publishing, Vol. 92, No. 9 ( 2014-09), p. 831-837
    Abstract: As a common pharmaceutical and personal care product, ibuprofen (IBP) is regarded as an important pollutant in aqueous environments. In this paper, the OH-initiated advanced oxidation processes (AOPs) degradation mechanism and its subsequent reaction mechanism with IBP were studied at the M06-2x/6-311++G(2d, p)//M06-2x/6-31+G(d,p) level. The frontier electron density and bond dissociation energy were analyzed. In addition, profiles of the potential energy surface were constructed, and all the possible pathways were discussed. H-atom abstraction is the most important mechanism. The dominant products were IBAP, 2-[4-(1-hydroxyisobutyl)phenyl]propionic acid, and 1-(4-isobutylphenyl)-1-ethanol, which is in good agreement with the experimental results.
    Type of Medium: Online Resource
    ISSN: 0008-4042 , 1480-3291
    URL: Article
    DOI: 10.1139/cjc-2014-0207
    RVK:
    VA 2870
    Language: English
    Publisher: Canadian Science Publishing
    Publication Date: 2014
    detail.hit.zdb_id: 1482256-8
    Location Call Number Limitation Availability
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    Online Resource
  • 4
    Online Resource
    Online Resource
    Kinetics and mechanism for chlorine-initiated atmospheric oxidation of ethyl formate
    Canadian Science Publishing ; 2014
    In:  Canadian Journal of Chemistry Vol. 92, No. 7 ( 2014-07), p. 598-604
    Details
    In: Canadian Journal of Chemistry, Canadian Science Publishing, Vol. 92, No. 7 ( 2014-07), p. 598-604
    Abstract: The chlorine-initiated reaction mechanism of ethyl formate in the atmosphere was investigated using the density functional theory method. The geometry parameters and frequencies of all of the stationary points were calculated at the B3LYP/ 6-31G(d,p) level. The single-point energy calculations were carried out at different levels, including MP2/6-31G(d), MP2/6-311++G(d,p), and CCSD(T)/6-31G(d). A detailed oxidation mechanism is provided and discussed. Present results show that α-ester rearrangement reaction and the O 2 direct abstraction from IM6 (HC(O)OCH(O)CH 3 ) are the more favorable pathway and are competitive. The 1,4-H shift isomerization of IM6 proved to be feasible under general atmospheric conditions. The decomposition of IM18 (CH 3 CH 2 OC(O)O) is favorable both thermodynamically and kinetically. Canonical variational transition theory with small-curvature tunneling correction was employed to predict the rate constants. The overall rate constant of ethyl formate at 298 K is 8.63 × 10 −12 cm 3 molecule −1 s −1 . The Arrhenius equations of rate constants at the temperature range of 200–380 K were fitted.
    Type of Medium: Online Resource
    ISSN: 0008-4042 , 1480-3291
    URL: Article
    DOI: 10.1139/cjc-2014-0108
    RVK:
    VA 2870
    Language: English
    Publisher: Canadian Science Publishing
    Publication Date: 2014
    detail.hit.zdb_id: 1482256-8
    Location Call Number Limitation Availability
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    Online Resource
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