TY - JOUR
T1 - Cyclic and linear structures of C13
T2 - a computational study
AU - Slanina, Zdeněk
AU - Zhao, Xiang
AU - Osawa, Eiji
AU - Adamowicz, Ludwik
N1 - Funding Information:
The research was supported by the Ministry of Education, Science and
PY - 2000
Y1 - 2000
N2 - 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 (C2v 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.
AB - 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 (C2v 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.
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U2 - 10.1080/10641220009351419
DO - 10.1080/10641220009351419
M3 - Article
AN - SCOPUS:0034229528
SN - 1064-122X
VL - 8
SP - 369
EP - 383
JO - Fullerene Science and Technology
JF - Fullerene Science and Technology
IS - 4
ER -