Abstract
The variation in the torsional angles of the high energy gauche conformers of 1,3-butadiene, 2-methyl-1, 3-butadiene (isoprene) and 2,3-dimethyl-1,3-butadieneare investigated using geometry optimizations at the HF/6-31G and HF/6-31G * levels. In each case, comparisons are made with the corresponding cis structures. The effects of electron correlation are explored in the case of 1,3-butadiene by including geometry optimizations at the MP2/6-31G * level for both the gauche and cis conformers and for isoprene with single point MP2 and MP3/6-31G *//HF/6-31G * calculations. In all cases, the gauche conformers are found to be more stable than the corresponding cis conformers.
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