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Scientific article
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A Dynamic Study of the Stereoisomerization of Pentaphenylethane by Molecular Mechanics Methods

Published inHelvetica chimica acta, vol. 64, no. 5, p. 1372-1378
Publication date1981-07-22
Abstract

Two conformations, 1 and 2, of pentaphenylethane are compared. The ground state conformation 2 results from an earlier computational work by force fields procedures [1], whereas 1 has been more recently observed in the crystalline state by X‐ray diffraction methods. The strain energy of 1 minimizes very close to the value computed for 2. These conformations belong to two distinct minima of the potential energy surface and are at the most separated by a barrier of about 7 kcal/mol. The pathway converting 1 into its enantiomer is shown to run over a barrier of only 1.5 kcal/mol.

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Citation (ISO format)
BERNARDINELLI, Gérald Hugues, GERDIL, Raymond. A Dynamic Study of the Stereoisomerization of Pentaphenylethane by Molecular Mechanics Methods. In: Helvetica chimica acta, 1981, vol. 64, n° 5, p. 1372–1378. doi: 10.1002/hlca.19810640513
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ISSN of the journal0018-019X
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