C11 linear chains and monocyclic rings

Abstract:

Optimized structures and free energies dependence upon temperature of neutral – singlets and triplets – and singly charged ionic – anionic and cationic doublets – linear chains and monocyclic rings of eleven carbon atoms are obtained using density functional theory (B3LYP/6-31G*). Reaction pathways for the formation of linear chains and monocyclic rings are analyzed. Cyclization transition states and particular isomerization reactions are shown. C11 rings can be formed at low temperatures and pressures as in the case of an interstellar medium. Electron affinities of C11 linear chains and monocyclic rings – calculated with a larger basis set – match with measured values if temperature effects are taken into account.

Año de publicación:

2001

Keywords:

Fuente:

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