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Theoretical study of the formation of cyclopropenyl cation from CH+ and acetylene

1992; Elsevier BV; Volume: 254; Linguagem: Inglês

10.1016/0166-1280(92)80087-3

1872-7999

Raḿon López, J. Sordo, Tomás L. Sordo,

Molecular Junctions and Nanostructures

The formation of the cyclopropenyl cation from CH+ and C2H2 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 D2+A2− (HOMO-LUMO) ones.