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- W2020320344 abstract "The barriers to CC rotation in two systems, (E)-acrolein oxime and (E)-vinylimine, with CC and CN bonds in conjugation are determined using high level ab initio molecular orbital theory. 6-31G*//6-31G* and MP2/6-31G*//MP2 optimizations indicate that the CCCN torsional barriers in both molecules are generally comparable in energy to the CCCO torsional barrier in acrolein. However, the torsional barrier in (E)-acrolein oxime exhibits an almost flat conformational energy region between 0° and 30°. This latter result is not affected by changes in the CNOH angle or methyl substitution at the aldoxime or vinyl carbon." @default.
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- W2020320344 date "1992-05-01" @default.
- W2020320344 modified "2023-09-27" @default.
- W2020320344 title "Barriers to CC rotation in molecules with CC and CN conjugated bonds: a molecular orbital study" @default.
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- W2020320344 doi "https://doi.org/10.1016/0009-2614(92)85500-a" @default.
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