What the Heck?—Automated Regioselectivity Calculations of Palladium-Catalyzed Heck Reactions Using Quantum Chemistry
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DOI: 10.1021/acsomega.2c06378
Abstract: We present a quantum chemistry (QM)-based method that computes the relative energies of intermediates in the Heck reaction that relate to the regioselective reaction outcome: branched (α), linear (β), or a mix of the two.… read more here.
Keywords: heck; quantum chemistry; heck automated; reaction ... See more keywords