Origin of staggered conformational preference in methanol

Vojislava Pophristic, Lionel Goodman

Research output: Contribution to journalArticlepeer-review

28 Scopus citations


Building on recent work on ethane internal rotation, we present a Hartree-Fock analysis that determines the origin of the conformational preference in methanol. The conformational preference origin is not inferred from barrier studies but is analyzed directly, by determining conformations the molecule would assume when particular classes of interactions are missing. We find that it is the hyperconjugative, and not the steric, interactions that determine the equilibrium structure of methanol. Rehybridization effects and bond strength changes induced by skeletal relaxations accompanying internal rotation play a critical role in the torsional mechanism.

Original languageEnglish (US)
Pages (from-to)1642-1646
Number of pages5
JournalJournal of Physical Chemistry A
Issue number8
StatePublished - Feb 28 2002
Externally publishedYes

All Science Journal Classification (ASJC) codes

  • Physical and Theoretical Chemistry


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