Dynamics Effects on an E2/E1cb Borderlin
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Shuhei Itoh; Prof. Hiroshi Yamataka
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Article
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2010
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John Wiley and Sons
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English
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## Abstract The mechanistic dichotomy between concerted E2 and stepwise E1cb of the baseβpromoted elimination of 2βarylβ3βchloroβ2β__R__βpropanols was examined computationally at the HF, M05β2X, and MP2 levels of theory. Optimizations of transition states (TSs) and reaction intermediates, and intri