Abstract
Abstract The rotational potential surfaces of formic anhydride and divinyl ether have been investigated using ab initio molecular orbital theory with minimal and extended basis sets and a flexible rotor geometric model. For formic anhydride, the favoured conformation is planar cis-trans (IB), with additional minima corresponding to planar cis-cis (IA) and trans-trans (IC) structures; these lie. respectively, about 1–3 and 3–7 kcal mol−1 above the cis-trans structure. The preferred conformation for divinyl ether is non-planar with C1 symmetry, corresponding to a distortion of the cis-trans structure (IIB). Other minima are found for the planar C2v cis-trans structure (IIC) and for a non-planar structure with C2 symmetry near to cis-cis (IIA). These are predicted to have energies 0.7 and 2.4 kcal mol−1, respectively, higher than the preferred C1 structure.
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