Conformational analysis of 1,3-oxathiane View Full Text


Ontology type: schema:ScholarlyArticle     


Article Info

DATE

2012-05

AUTHORS

V. V. Kuznetsov

ABSTRACT

Computer simulation of pathways of conformational isomerization of 1,3-oxathiane molecule carried out with the help of HF/6-31G(d), MP2.6-31G(d)/HF/6-31G(d), and PNE/3z quantum-chemical approximations showed that interconversion between the degenerate in energy chair conformers proceeds through seven independent pathways: directly and via six flexible forms. Potential energy surface contains eight minimum points including chair conformers and enantiomeric pairs of twist forms, and also five transition states, among them different modification of semi-chair, symmetric and unmmetrical boat. Molecular dynamics methods show that flexible forms at room temperature convert into one another and into the chair conformers. More... »

PAGES

869-873

References to SciGraph publications

  • 2004-01. Synthesis and Stereochemistry of Some New 1,3-Oxathiane Derivatives in MONATSHEFTE FÜR CHEMIE - CHEMICAL MONTHLY
  • Identifiers

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    http://scigraph.springernature.com/pub.10.1134/s1070363212050118

    DOI

    http://dx.doi.org/10.1134/s1070363212050118

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