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• W2316646316 endingPage "9131" @default.
• W2316646316 startingPage "9125" @default.
• W2316646316 abstract "A theoretical study of the (SC3H2)+ species has been carried out. Two different models, complete MP4 at MP2 geometries and QCISD(T) at B3LYP geometries, have been employed. Our calculations predict that the global minimum is SCCCH2+(2B2), although a doublet cyclic isomer lies only about 5 kcal/mol higher in energy. The lowest-lying quartet is also SCCCH2+(4B2), followed by a nonplanar three-membered ring isomer. These theoretical results allow the development of thermodynamic arguments about the reaction pathways of the process S+ + C3H2. For the reaction of S+ with cyclopropenylidene (c-C3H2) production of cyclic SC3H+ is slightly endothermic and proceeds through a significant energy barrier. On the other hand, production of the linear isomer SCCCH+ is exothermic and there is at least a mechanism leading to this species that is barrier-free. However, the preferred channel seems to be charge transfer, since it is predicted to be more exothermic. In the case of the reaction of S+ with vinylidenecarbene (l-C3H2), charge transfer is not competitive since it is clearly endothermic. Production of cyclic SC3H+, although exothermic, seems to involve an energy barrier at the QCISD(T) level. Production of the linear SCCCH+ isomer should be the preferred channel, since it is more exothermic and there are two different mechanisms that are barrier-free. Therefore, it seems that only the linear SCCCH+ isomer can be produced from the reaction of S+ with both c-C3H2 and l-C3H2. Consequently, these ion−molecule reactions could be possible sources of precursors of C3S in space." @default.
• W2316646316 created "2016-06-24" @default.
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• W2316646316 date "1999-10-23" @default.
• W2316646316 modified "2023-09-24" @default.
• W2316646316 title "Theoretical Study of the Reaction of S⁺ with C₃H₂" @default.
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• W2316646316 doi "https://doi.org/10.1021/jp992042j" @default.
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