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7946864 
Journal Article 
The nonexistence of repulsive 1,3-diaxial interactions in monosubstituted cyclohexanes 
Cortes-Guzman, F; Hernandez-Trujillo, J; Cuevas, G 
2003 
1 
Journal of Physical Chemistry A
ISSN: 1089-5639
EISSN: 1520-5215 
107 
44 
9253-9256 
English 
WOS:000186282000001 
Hydrogen atoms directly involved in the so-called 1,3-syn-diaxial repulsion in the monosubstituted cyclohexanes studied here gain stabilization, giving evidence that this interaction is of an attractive nature and is not the origin of the generally observed equatorial preference that is usually accepted. Hydrogen and chlorine atoms and methyl and tert-butyl groups are more stable when they adopt the axial position in cyclohexane but produce the destabilization of the cyclohexyl ring. It is possible to conclude this from the analysis of the contribution of the atomic to the molecular energy determined in the frame of the theory of atoms in molecules. Electron transfer is responsible for this behavior as the charge distribution proves.