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. C 11 rings can be formed at low temperatures and pressures as in the case of an interstellar medium. Electron affinities of C 11 linear chains and monocyclic rings – calculated with a larger basis set – match with measured values if temperature effects are taken into account.
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