WebLog Journal of Molecular and Cellular Biology

Our DFT calculation provided the first theoretical investigation on TfOH-mediated cascade cyclization from ethyl (E)-2-(2,3-diphenyl-1H-inden-1-ylidene)acetate. The triple bond was activated via protonation forming carbocation intermediate followed by rate-limiting 6-endo-dig cyclization resulting in six-membered ring. The naphthalene ester was generated via aromatization and concomitant recover of TfOH. The ester group is activated under acidic condition, from which two paths are…

Our DFT calculation provided the first theoretical investigation on Lewis/Brønsted acids-catalyzed syntheses of bicyclo[2.1.1]hexane and spirocyclic compound from disubstituted BCB and ester activated quinone. For [2π + 2σ] cycloaddition with Ni(OTf)2 , BCB was activated as nucleophile to attack quinone initially. Then bicyclic product was achieved via cyclization. For (3 + 2) cycloaddition with DTBP, the dehydrogenation of BCB and aromatization of quinone is promoted owing to enhanced…

Our DFT calculation provided the first theoretical investigation on Pd(OAc)2-catalyzed spiro cyclisation of sulfonamide with maleimide. Initially, Pd(OAc)2 is coordinated with quinoline leading to first N-Pd bond. Subsequently, via coordination of sulfonamide to Pd, the second N-Pd bond is generated after liberation of first acetic acid AcOH. Then C-Pd bond is formed by activation of γ-C(sp3)−H bond during formation of key five-membered ring intermediate together with leaving of second AcOH.…