DFT B3LYP/6-311+G* calculation study of a new nonclassical mechanism of electrophilic functionalization of aromatic C–H bond via aryl cation formation
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DOI: 10.1016/j.mencom.2019.05.035
Abstract: The DFT B3LYP-/6-311+G* calculations of the reactions beween 1,3,5-Ad3C6H3 (Ad = 1-adamantyl) and CBr3+Al2Br7− with or without CO reveal that only sp3 C–H route occurs. read more here.
Keywords: 311 calculation; dft b3lyp; calculation study; b3lyp 311 ... See more keywords