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Computation of Atmospheric Concentrations of Molecular Clusters from ab initio Thermochemistry
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Conformational analysis of thioether musks using density functional theory.

William N Setzer1

  • 1Department of Chemistry, University of Alabama in Huntsville, 35899, USA. wsetzer@chemistry.uah.edu

International Journal of Molecular Sciences
|January 30, 2010
PubMed
Summary

Computational methods for analyzing macrocyclic thioether musks showed poor agreement. This study compared molecular mechanics and various ab initio methods for conformational analysis of nine thioether musks.

Keywords:
ab initio molecular orbital theoryconformational analysisdensity functional theorymacrocyclemuskthioether

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Area of Science:

  • Computational chemistry
  • Organic chemistry
  • Molecular modeling

Background:

  • Macrocyclic thioether musks are important fragrance compounds.
  • Understanding their conformations is crucial for predicting properties.

Purpose of the Study:

  • To perform a conformational analysis of nine macrocyclic thioether musks.
  • To compare the performance of different computational methods for this analysis.

Main Methods:

  • Molecular mechanics (MMFF)
  • Density functional theory (DFT) with B3LYP and M06 functionals
  • Ab initio methods (Hartree-Fock, MP2)

Main Results:

  • Conformational analysis was performed on nine specific thioether musks.
  • Little agreement was found between the various computational methods employed.

Conclusions:

  • The chosen computational methods and levels of theory do not provide consistent results for these macrocyclic thioether musks.
  • Further investigation is needed to determine reliable computational approaches for this class of compounds.