Cyclic and Linear Structures of C13: A Computational Study

Abstract

Abstract Recently, a linear structure of C13 was observed and its infrared spectrum recorded. Computations of the linear and cyclic structures of C13 are thus presented. The computations are performed at ab initio level using the standard 6-31G* basis set. Electron correlation is treated by density functional theory (Becke3LYP) and perturbation treatment (MP2=FC). With the density-functional approach the standard 6-311G* and 6-311G(2d,p) basis sets are applied, too. In all the treatments the cyclic structure (C 2v symmetry) is located about 90 kJ/mol below the linear form (D ∞h symmetry), while a tricyclic structure is considerably higher in energy (about 280 kJ/mol above the monocyclic species). Even at high temperatures the linear form represents less than 10% of the equilibrium isomeric mixture. Computed IR spectra are also reported. The stability evaluation corresponds to the findings of ion chromatography.