Fast ( Salen ) Mn Ligand Screening
نویسندگان
چکیده
Hybrid quantum mechanics/molecular mechanics (QM/MM) methods were employed to study electronic effects of 5,5'-substituents on the enantioselectivity of (salen)Mn catalysts. Correlations obtained from the QM/MM calculations elucidated electronic framework effects on enantioselectivity for (salen)Mn heterogenized in a metal-organic framework (MOF). The correlations also enabled fast ligand screening for the prediction of highly enantioselective (salen)Mn that could be used in MOFs.
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