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- W2056564220 abstract "The molecular mechanisms for the addition of dimethyl acetylenedicarboxylate to 1-methyl-2-vinylpyrrole have been investigated using PM3 semiempirical procedure and ab initio method at HF/3-21G basis set level both in vacuo and CHCl3 solvent. Two competitive mechanisms can exist in vacuo: an asynchronous concerted and a stepwise mechanism. The solvent reaction field was found to have a noticeable effect on the reaction pathways and, in CHCl3 solvent, the two steps mechanism is preferred, suggesting that the solvent is capable of modulating the two possible molecular mechanisms." @default.
- W2056564220 created "2016-06-24" @default.
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- W2056564220 date "1996-08-01" @default.
- W2056564220 modified "2023-10-16" @default.
- W2056564220 title "Theoretical study of the solvent effects on the mechanisms of addition of dimethyl acetylenedicarboxylate to 1-methyl-2-vinylpyrrole" @default.
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- W2056564220 doi "https://doi.org/10.1016/0040-4020(96)00591-1" @default.
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