Theoretical investigation of the abnorma
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R. Castillo; V. Moliner; J. Andrés; M. Oliva; V. S. Safont; S. Bohm
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Article
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1998
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John Wiley and Sons
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English
⚖ 361 KB
The molecular mechanism for the pyrrole ring expansion to yield 3-chloropyridine, as a model of the abnormal Reimer-Tiemann rearrangement, was characterized theoretically in vacuo by means of the HF/6-31G\* computational method. The electron correlation was estimated at the MP2/6-31G\* level and by