Abstract
Molecular mechanics calculations (MM2') are reported on methylenecyclohexane, 1, methylenecyclopentane, 2, and cyclopentane itself, 3. The calculated torsional energy barrier for the chair/chair interconversion of 1 if 8.7 kcal/mol (experimental ΔH ≠ = 8.4 ±0.1 kcal/mol); compounds 2 and 3 have virtually free pseudorotational pathways (calculated ΔH ≠ = 2.33 and 0.008 kcal/mol, respectively). Copyright © 1990 John Wiley & Sons, Inc.
| Original language | English |
|---|---|
| Pages (from-to) | 411-415 |
| Journal | Journal of Computational Chemistry |
| Volume | 11 |
| Issue number | 4 |
| DOIs | |
| Publication status | Published - 1 Jan 1990 |
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Jaime, C. (1990). MM2' calculations on methylenecyclohexane, methylenecyclopentane, and cyclopentane. Pitfalls in the two‐bond drive technique: How large should the ring be? Journal of Computational Chemistry, 11(4), 411-415. https://doi.org/10.1002/jcc.540110402