Abstract
The formation of the cyclopropenyl cation from CH + and C 2H 2 was studied ab initio using Huzinaga's MINI-4 basis set within the Hartree-Fock approximation. The orientation of CH + plays an important role in the reaction mechanism by allowing a stabilizing highest occupied molecular orbital-lowest unoccupied molecular orbital (HOMO-LUMO) interaction. The most important reactant configurations in the formation of the cyclopropenyl cation are the di-excited DA ∗∗ (HOMO-LUMO) andD ∗∗A (HOMO-LUMO) and the di-transferred D 2+A 2− (HOMO-LUMO) ones.
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