Rotational barrier for 1-acetyl-2-(p-methoxy benzyl)-3-pyrroline |
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Authors: | R. Cetina M. Rubio |
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Affiliation: | (1) Instituto de Química, Mexico;(2) Instituto de Física, Universidad Nacional Autonoma de Mexico, Apartado Postal 20-364, 20 D.F., Mexico |
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Abstract: | Calculation of the rotational barriers for the trans- and cis-forms of 2-(p-methoxy)-1-acetyl-pyrroline are presented in this paper. It is found that thetrans-isomer is slightly more favourable energetically, while the rotations of the cis-form are highly impeded. Hence the relevant rotations are in thetrans-form which stabilizes its energy by forming a weak inner proton bond between the carbonyl oxygen and the pyrroline ring. The acetyl rotational barrier is of the order of 8 kcal, which is well in accord with experimental data reported in the literature for other acetyl-amide derivatives.[/p]Work supported in part by Instituto Mexicano del Petróleo. |
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Keywords: | Rotational barrier Substituted pyrrolines PCILO calculation |
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