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Energetics of cyclohexane isomers: A density-functional study

Title
Energetics of cyclohexane isomers: A density-functional study
Authors
Lee C.
Ewha Authors
이창열
Issue Date
1999
Journal Title
Journal of the Korean Physical Society
ISSN
0374-4884JCR Link
Citation
vol. 35, no. 4, pp. 370 - 373
Indexed
SCI; SCIE; SCOPUS; KCI WOS scopus
Abstract
The binding energies and the geometric structures of conformational isomers of cyclohexane (C 6H 12) are determined from the density-functional theory combined with ultrasoft pseudopotentials and gradient-corrected nonlocal exchange-correlation functional. The ground-state chair conformation is found to have a binding energy of 99.457 eV, and the metastable twist-boat conformation has 99.161 eV. The chair conformation converts to another conformation via a half-chair conformation with an energy barrier of 0.507 eV whereas the twist-boat conformation converts to another twist-boat conformation via a boat conformation with a much smaller energy barrier of 0.015 eV.
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자연과학대학 > 물리학전공 > Journal papers
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