Portal de Periódicos da CAPES

The conformational analysis of saturated heterocycles. Part L. Computer program for strain energy minimisation in six-membered rings and recalculation of conformational equilibria

1973; Royal Society of Chemistry; Issue: 4 Linguagem: Inglês

10.1039/p29730000332

2050-8239

Ian D. Blackburne, R. P. Duke, Richard A. Jones, Alan R. Katritzky, Keith A. F. Record,

Polymer Synthesis and Characterization

Computer programs are developed which allow (a) the calculation of ring geometry including vector angles for dipole-moment components and (b) the energy minimisation of bond and torsion angle strain.Conformational equilibria are recalculated for 1-alkylpiperidines, 1,3-dialkylhexahydropyrimidines, 3-alkyltetrahydro-1,3-oxazines, 5-alkyldihydro-1,3,5-dithiazines, and 1,3,5-trialkylhexahydro-1,3,5-triazines. The previous conclusions are little, for the most part insignificantly, affected.