Cyclic and linear structures of C13

a computational study

Zdeněk Slanina, Xiang Zhao, Eiji Osawa, Ludwik Adamowicz

Research output: Contribution to journalArticle

2 Citations (Scopus)

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 (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.

Original languageEnglish (US)
Pages (from-to)369-383
Number of pages15
JournalFullerene Science and Technology
Volume8
Issue number4
StatePublished - Jul 2000

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Ion chromatography
Electron correlations
symmetry
chromatography
Density functional theory
infrared spectra
density functional theory
Infrared radiation
perturbation
evaluation
ions
electrons
Temperature
energy

ASJC Scopus subject areas

  • Chemical Engineering(all)

Cite this

Cyclic and linear structures of C13 : a computational study. / Slanina, Zdeněk; Zhao, Xiang; Osawa, Eiji; Adamowicz, Ludwik.

In: Fullerene Science and Technology, Vol. 8, No. 4, 07.2000, p. 369-383.

Research output: Contribution to journalArticle

Slanina, Zdeněk ; Zhao, Xiang ; Osawa, Eiji ; Adamowicz, Ludwik. / Cyclic and linear structures of C13 : a computational study. In: Fullerene Science and Technology. 2000 ; Vol. 8, No. 4. pp. 369-383.
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