Search results

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

Synthesis of chiral cyclohexanes and carbasugars by 6-exo-dig radical cyclisation reactions

  • Rajeev K. Shrivastava,
  • Elise Maudru,
  • Gurdial Singh,
  • Richard H. Wightman and
  • Keith M. Morgan

Beilstein J. Org. Chem. 2008, 4, No. 43, doi:10.3762/bjoc.4.43

Graphical Abstract
  • order to simplify the computation, (18 and 19). At low energies of 34.539 and 34.909 kcal/mol (Figure 2), the “trans” isomer 18 favours a boat conformation, in which the carbon-carbon double bond is above the plane of the ring and the methoxy group is in axial position and as a consequence the vinyl
PDF
Album
Supp Info
Full Research Paper
Published 19 Nov 2008

Inversion symmetry and local vs. dispersive interactions in the nucleation of hydrogen bonded cyclic n-mer and tape of imidazolecarboxamidines

  • Sihui Long,
  • Venkatraj Muthusamy,
  • Peter G. Willis,
  • Sean Parkin and
  • Arthur Cammers

Beilstein J. Org. Chem. 2008, 4, No. 23, doi:10.3762/bjoc.4.23

Graphical Abstract
  • (disordered or too small) were obtained. Hydrogen bonded dimers possessing inversion centers, Ci dimers, comprised the most popular bonding motif found in the solid state imidazolecarboxamidines. To investigate the nature of this energetic preference we compared by computation the gas-phase stabilities of
PDF
Album
Supp Info
Full Research Paper
Published 07 Jul 2008
Other Beilstein-Institut Open Science Activities