Etude conformationnelle dans l'approximation CNDO/BW: barrière de rotation interne de petites molécules organiques

The potential functions for internal rotation of several representative small organic molecules are calculated by the CNDO/BW method. For ethane, methanol, propylene, methyl‐cyclopropane and ethylene the most stable conformation is predicted correctly; although too small a value is calculated for the height of the rotational barrier, with the exception of ethylene for which the calculated value is very close to the experimental one. For glyoxal, butadiene and hydrazine the number of minima in the energy profiles or the or the associated values of the torsional angle are predicted incorrrectly (for butadiene, see however the note added to the proofs).