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RISQuantum Study of the Gas Phase Unimolecular Elimination Kinetics of 5-Substituted Groups of Allyl Sulfides
Year: 2012
Abstract:
The potential energy surface of the reaction C3H5SCH2X/C3H6CXCHZS was studied for the various X substitutions (XZCH3, H, Cl, F) at
the high level of the theory (G3MP2 method) using the 6-31G(d) basis set. It was demonstrated that CH3, H, Cl...
Substituent effects on the gas phase reactivity of alkyl allyl sulfides, a theoretical study
Year: 2005
Abstract:
The potential energy surface of the reaction C3H5SCH2X/C3H6CXCHZS was studied for the various X substitutions (XZCH3, H, Cl, F) at the high level of the theory (G3MP2 method) using the 6-31G(d) basis set. It was demonstrated that CH3, H, Cl and F...
Reaction Path for C3H5SCH2F Pyrolysis, A Theoretical Study
Year: 2011
Abstract:
The potential energy surface of the reaction C3H5SCH2F C3H6 + FCH=S
was studied at the high level of the theory (G3MP2 method) using the 6-31G(d) basis set.
Barrier height is 148.63 kJ mol-1, because of the electronic effects...