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The effect of steric repulsion on the torsional potential of n-butane: a theoretical study

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2015
Authors
Stojanović, Milovan
Aleksić, Jovana
Baranac-Stojanović, Marija
Article (Published version)
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Abstract
The origin of the rotational barriers in n-butane and gauche conformational energy, the prototypes of steric repulsion, has been re-examined by using energy decomposition analysis. The Pauli repulsion was found to be an important factor, but not the source of the barriers and gauche/anti energy difference. Rather, it should be considered as a driving force for structural changes accompanying the rotation. The repulsion (steric) energy partly transfers into the deformation energy of ethyl fragments and also affects a decrease in electrostatic, orbital and dispersion interactions by inducing the structural changes, particularly the central CC bond lengthening, while it becomes less destabilizing during the anti-butane rotation.
Keywords:
Butane / Torsional potential / Conformational analysis / Steric repulsion / Orbital interaction / Energy decomposition analysis
Source:
Tetrahedron, 2015, 71, 32, 5119-5123
Publisher:
  • Pergamon-Elsevier Science Ltd, Oxford
Projects:
  • Experimental and theoretical study of reactivity and biological activity of stereodefined thiazolidines and their synthetic analogues (RS-172020)

DOI: 10.1016/j.tet.2015.06.002

ISSN: 0040-4020

WoS: 000357753200003

Scopus: 2-s2.0-84931563450
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URI
http://cer.ihtm.bg.ac.rs/handle/123456789/1628
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