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Search for "molecular modelling" in Full Text gives 53 result(s) in Beilstein Journal of Organic Chemistry.
Saddle-shaped tetraphenylenes with peripheral gallic esters displaying columnar mesophases
Beilstein J. Org. Chem. 2009, 5, No. 57, doi:10.3762/bjoc.5.57
- mesophases with increasing chain lengths has been also observed in other columnar systems [32][33] and has been attributed to the enhanced core–core interaction necessary for the formation of the Colr phases [34]. According to molecular modelling [35] and comparison with the XRD data each disk within the
- /cooling rate 5 K/min). Texture of 2h under the POM at 25 °C upon cooling from the isotropic liquid (heating/cooling rate 5 K/min; magnification 100×). Molecular modelling of the saddle-shaped tetraphenylene (octakis)acyl core unit of 2 [35]. Clearing temperatures Tcl [°C] of tetraphenylenes 2e–l as a
A stable enol from a 6-substituted benzanthrone and its unexpected behaviour under acidic conditions
Beilstein J. Org. Chem. 2009, 5, No. 31, doi:10.3762/bjoc.5.31
- 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
Methods for the synthesis of polyhydroxylated piperidines by diastereoselective dihydroxylation: Exploitation in the two-directional synthesis of aza-C-linked disaccharide derivatives
Beilstein J. Org. Chem. 2005, 1, No. 2, doi:10.1186/1860-5397-1-2
- 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
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