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7944418 
Journal Article 
THE STRUCTURE OF CYCLOHEXANE, F-CYCLOHEXANE, CL-CYCLOHEXANE, BR-CYCLOHEXANE AND I-CYCLOHEXANE 
Bialkowskajaworska, E; Jaworski, M; Kisiel, Z 
1995 
Yes 
Journal of Molecular Structure
ISSN: 0022-2860
EISSN: 1872-8014 
350 
3 
247-254 
English 
WOS:A1995QZ08300009 
The ground state, r0, and the average, r*, structures of cyclohexane were determined from the recently reported rotational constants for several isotopic species of cyclohexane. These structures provide a better description of the heavy atom skeleton in cyclohexane than the rs structure and allow an accurate prediction of the rotational constants for C6H12 and C6D12. The new structure for cyclohexane was combined with ab initio calculations to redetermine the key structural features of F-, Cl-, Br- and I-cyclohexane, and it is found that while the equatorial CX bond lengths are comparable with those for secondary substitution in propane, the axial bond lengths are all longer and halfway between those for secondary and tertiary substitution. 1995.