Rotational Barriers of Methyl Fluorosulfonate and Chlorosulfonate: Comparison between Computational Methods and Experiment

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Abstract

Molecular structures derived from microwave and electron diffraction experiments on methyl fluorosulfonate and methyl chlorosulfonate were ambiguous as to whether gauche or anti conformations were most stable. Rotational barriers are computed at the SVWN/6-31G**, BP86/6-31G**, B3LYP/6-31G**, and localized MP2/6-31G** levels. Calculations are in agreement that the gauche conformation is a minimum. The syn and anti rotational barriers relative to the gauche minimum are determined and found to be attractive dominant. Optimized geometry differences among the different methods are examined.

Original languageEnglish (US)
Pages (from-to)719-730
Number of pages12
JournalInternational Journal of Quantum Chemistry
Volume95
Issue number6
DOIs
Publication statusPublished - Dec 20 2003

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All Science Journal Classification (ASJC) codes

  • Atomic and Molecular Physics, and Optics
  • Condensed Matter Physics
  • Physical and Theoretical Chemistry

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