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- W1984343670 abstract "Ab initio molecular orbital theory has been used to study the mechanism of the formation of C3H3+ from the reaction of CH3+ with acetylene. The highest level geometry optimizations and frequencies were computed at MP2-FC/6-31G**; single point energies of all the critical structures were computed to the MP4-FC/6-31G**//MP2-FC/6-31G** theory level. One of the three alternative transition structures leading to the formation of C3H3+ gives the cyclopropenyl cation and the other two the propargyl cation. The proportions of C3H2D+ and C3HD2+ obtained when CD3+ reacts with acetylene, and the composite nature of the metastable peak observed for the [C3H5]+→[C3H3]+ + H2 fragmentation are explained by assuming a different degree of deuterium scrambling depending on the energy of the system. © 1996 by John Wiley & Sons, Inc." @default.
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- W1984343670 date "1996-05-01" @default.
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- W1984343670 title "Ab initio study of the formation of C3H3+ from the reaction of CH3+ with acetylene" @default.
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- W1984343670 doi "https://doi.org/10.1002/(sici)1096-987x(199605)17:7<905::aid-jcc13>3.0.co;2-9" @default.
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