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  Home > JCE Print > Journal of Chemical Education > Issues > 2000  > March  >
In The Classroom
Cyclohexane: Boat Form Revisited
Ronald R. Sauers
Department of Chemistry, Rutgers, the State University, New Brunswick, NJ 08903
Cover
March 2000
Vol. 77 No. 3
p. 332
Abstract
Organic chemistry textbooks often cite an outdated structure for the boat conformer of cyclohexane that is based on ideal bond angles and distances. Density functional computations carried out at the B3LYP/6-311++G(2d,p) level on this conformer show that the structure is more open than previously supposed, with a flagpole H-H distance of 2.35 Å. As a consequence, the high energy of this transition state is better attributed to the eclipsed butane torsion interactions and flagpole C-C nonbonded interactions.
More Information
*  Citation
 Sauers, Ronald R. J. Chem. Educ. 2000 77 332.
*  Keywords
 Computational Chemistry; Molecular Modeling / Dynamics; Quantum Chemistry; Molecular Properties / Structure
*  History
 Created:
Last Updated:		 February 14, 2000
April 15, 2005
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