Origin of the reactivity differences of substituted aziridines: CN vs CC bond breakages

A Paasche, M Arnone, RF Fink…

Index: Kim, Yongeun; Kang, Lae-Sung; Ha, Hyun-Joon; Ko, Seung Whan; Lee, Won Koo Heterocycles, 2007 , vol. 71, # 10 p. 2243 - 2248

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Citation Number: 22

Abstract

... Volume: Page: ... In the inhibition process, the thiolate moiety of the active site attacks one of the electrophilic carbon centers of the heterocycle and induces a ... DFT, MP2 and CCSD(T) differ around 2 kJ mol −1 , while the reaction energies vary by about 10 kJ mol ...