Konformationen von 1,3-dioxanen nach der kraftfeldmethode. nichtbindende wechselwirkungen von sauerstoff

The treatment of oxygen lone pairs in force field calculations is discussed. The geometries of 1,3-dioxanes can be calculated well without explicit account of lone pairs. For the calculation of conformational energies in 5-alkyl-1,3-dioxanes electrostatic interactions between point charges taken from quantum mechanical calculations must be included. Addition of van der Waals interactions of lone pairs as weak potentials further improves the calculated conformational energies.