Predicting Directed Lithiations by Means of MNDO-Determined Agostic Interaction Parameters and Proximity Features. Peri Lithiation of Polyhydric Phenolic …

…, J Morey, A Frontera, PM Deya

Index: Saa, Jose M.; Morey, Jeronimo; Frontera, Antonio; Deya, Pere M. Journal of the American Chemical Society, 1995 , vol. 117, # 3 p. 1105 - 1116

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Citation Number: 32

Abstract

Abstract: The feasibility of the direct lithiation of monohydric compounds (such as a secondary benzamide, phenol, and thiophenol) and dihydric and trihydric phenols has been theoretically examined by using the semiempirical MNDO method. MNDO-determined agostic interaction parameters and proximity features show an outstanding capacity in qualitatively predicting the closeness of the corresponding transition states. According to ...