Search results

Search for "molecular modelling" in Full Text gives 52 result(s) in Beilstein Journal of Organic Chemistry.

A stable enol from a 6-substituted benzanthrone and its unexpected behaviour under acidic conditions

  • Marc Debeaux,
  • Kai Brandhorst,
  • Peter G. Jones,
  • Henning Hopf,
  • Jörg Grunenberg,
  • Wolfgang Kowalsky and
  • Hans-Hermann Johannes

Beilstein J. Org. Chem. 2009, 5, No. 31, doi:10.3762/bjoc.5.31

Graphical Abstract
  • the reaction products is proposed and supported by DFT calculations. Keywords: consecutive reactions; intramolecular cyclization; molecular modelling; spiro compounds; X-ray structural analysis; Introduction Compounds for optoelectronic applications with electroluminescent (e.g. organic light
PDF
Album
Supp Info
Full Research Paper
Published 16 Jun 2009
Graphical Abstract
  • conformations of the piperidines 20-22 were determined using a combination of three approaches: (a) analysis of the magnitude of vicinal coupling constants (see Table 2); (b) the observation of through-space nOe correlations; and (c) molecular modelling using the MMFF force field. The determination of the
PDF
Album
Supp Info
Full Research Paper
Published 26 Aug 2005
Other Beilstein-Institut Open Science Activities