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The torsional potential function for n-butane

✍ Scribed by N. L. Allinger; S. Profeta Jr

Publisher
John Wiley and Sons
Year
1980
Tongue
English
Weight
380 KB
Volume
1
Category
Article
ISSN
0192-8651

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✦ Synopsis

Abstract

The energies of four different conformations for n‐butane were calculated by the ab initio method using an STO‐3G basis set. Fully relaxed molecular geometries obtained from molecular mechanics (MM2) were used. The two energy minima [anti (C~2h~), gauche (C~2~)] and the two maxima (C~2~, C~2v~) had the following relative energies: 0.0, 0.88, 3.56, 5.99 kcal/mole. These are approximate Hartree–Fock numbers. It is estimated that inclusion of electron correlation in the calculation would lower the last number to about 5.1 kcal/mole while leaving the first three values essentially unchanged.

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