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- W2758134690 abstract "Abstract The DFT B3LYP/6-31G* and DFT B3LYP/6–311 + G* calculations were carried out for two reactions, Ad 3 C 6 H 3 (Ad = 1,3,5-adamantyl) with superelectrophilic complex CBr 3 + Al 2 Br 7 − and Ad 3 C 6 H 3 with CBr 3 + Al 2 Br 7 − and CO. The first one occurs via a new mechanism involving arylium salt formation followed by Br − or hydride transfer to the arylium salt from Al 2 Br 7 − or from the 2-Ad group, respectively. The shift of hydride from 2-Ad group is accompanied by the rearrangement of the 2-Ad + (Ad) 2 C 6 H 3 cationic salt into the 4-phenyl-4-protoadamantyl cationic complex. The second reaction leads to the barrier-free addition of CO to the arylium salt to form exothermically the Ad 3 C 6 H 2 CO + acylium salt." @default.
- W2758134690 created "2017-10-06" @default.
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- W2758134690 date "2020-02-01" @default.
- W2758134690 modified "2023-09-24" @default.
- W2758134690 title "DFT evidence for hydride transfer from aromatic C H bond to superelectrophile in reactions of 1,3,5-Ad3C6H3 with CBr3+ Al2Br7− and 1,3,5-Ad3C6H3 with CBr3+ Al2Br7− and CO" @default.
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- W2758134690 doi "https://doi.org/10.1016/j.mcat.2017.09.008" @default.
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