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Etude conformationnelle dans l'approximation CNDO/BW: barrière de rotation interne de petites molécules organiques
Author(s) -
Weber Jacques,
Gerdil Raymond
Publication year - 1973
Publication title -
helvetica chimica acta
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.74
H-Index - 82
eISSN - 1522-2675
pISSN - 0018-019X
DOI - 10.1002/hlca.19730560513
Subject(s) - chemistry , cndo/2 , ethylene , internal rotation , methanol , molecule , computational chemistry , organic chemistry , mechanical engineering , engineering , catalysis
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).