Publications by authors named "Jun-Jiang Guo"
Article Synopsis
- The paper studies a series of silicon-fluorine compounds (SiF) optimized using specific computational methods (B3LYP/6-31G(d,p)) to analyze their chemical structure and stability.
- The research ranks the stability of these compounds, finding that linear structures (chains) are generally more stable than ring structures, with SiF being the most stable and SiF the least stable in the series.
- Analysis indicates that these SiF compounds are more susceptible to nucleophilic attacks rather than electrophilic ones, and they exhibit poor stability when interacting with nucleophiles.
Hydrogen abstraction from toluene by OH, H, O, CH3, and HO2 radicals are important reactions in oxidation process of toluene. Geometries and corresponding harmonic frequencies of the reactants, transition states as well as products involved in these reactions are determined at the B3LYP/6-31G(2df,p) level. To achieve highly accurate thermochemical data for these stationary points on the potential energy surfaces, the Gaussian-4(G4) composite method was employed.
View Article and Find Full Text PDFThe potential energy surface (PES) for reaction C2H4 + HO2 was examined by using the quantum chemical methods. All rates were determined computationally using the CBS-QB3 composite method combined with conventional transition state theory(TST), variational transition-state theory (VTST) and Rice-Ramsberger-Kassel-Marcus/master-equation (RRKM/ME) theory. The geometries optimization and the vibrational frequency analysis of reactants, transition states, and products were performed at the B3LYP/CBSB7 level.
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