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Author: Takahashi Ohgi Kirikoshi Ryota Manabe Noriyoshi
Publisher: MDPI
E-ISSN: 1422-0067|16|6|12174-12184
ISSN: 1422-0067
Source: International Journal of Molecular Sciences, Vol.16, Iss.6, 2015-05, pp. : 12174-12184
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Abstract
In glacial acetic acid, phthalanilic acid and its monosubstituents are known to be converted to the corresponding phthalimides in relatively good yields. In this study, we computationally investigated the experimentally proposed two-step (addition-elimination or cyclization-dehydration) mechanism at the second-order Møller-Plesset perturbation (MP2) level of theory for the unsubstituted phthalanilic acid, with an explicit acetic acid molecule included in the calculations. In the first step, a
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