MM2' calculations on methylenecyclohexane, methylenecyclopentane, and cyclopentane. Pitfalls in the two‐bond drive technique: How large should the ring be?

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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 languageEnglish
Pages (from-to)411-415
JournalJournal of Computational Chemistry
Volume11
Issue number4
DOIs
Publication statusPublished - 1 Jan 1990

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