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- W2949185738 abstract "The title rearrangement, involving a 1,3-shift of a substituent on an acyl(thioacyl) group is investigated computationally at ab initio and DFT levels of theory (G2(MP2,SVP) and B3LYP/6-31G*). The computed order of migratory aptitudes is Br > Cl > NMe2 > F, SCH3, SH > OMe, NH2 > OH ≫ H ≫ Me, in good agreement with experimental data reported by Goerdeler. The acyl isothiocyanates are of lower energy than the thioacyl isocyanates, but in many cases an equilibrium between the two is achievable." @default.
- W2949185738 created "2019-06-27" @default.
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- W2949185738 date "2000-12-05" @default.
- W2949185738 modified "2023-10-05" @default.
- W2949185738 title "ChemInform Abstract: The Thioacyl Isocyanate-Acyl Isothiocyanate Rearrangement." @default.
- W2949185738 cites W2012158640 @default.
- W2949185738 doi "https://doi.org/10.1002/chin.200049092" @default.
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