Analysis of the topological features of the conformational hypersurface of n-butane

Michael R. Peterson, I. Csizmadia

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49 Citations (Scopus)

Abstract

An analytic conformational hypersurface was fitted to a total of 63 SCF energy points for n-butane. The location of the two minima and two maxima were determined by direct extremization while the positions of the four saddle and four super-saddle points were obtained by minimizing the Euclidean norm of the gradient vector. While the anti conformation was exactly at the point predicted by intuitive stereochemical arguments, the gauche conformation was very sensitive to CH3 group torsional relaxations.

Original languageEnglish
Pages (from-to)6911-6916
Number of pages6
JournalJournal of the American Chemical Society
Volume100
Issue number22
Publication statusPublished - 1978

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Butane
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Analysis of the topological features of the conformational hypersurface of n-butane. / Peterson, Michael R.; Csizmadia, I.

In: Journal of the American Chemical Society, Vol. 100, No. 22, 1978, p. 6911-6916.

Research output: Contribution to journalArticle

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