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- W3204521444 abstract "Catalytic ethylene dimerization is an important chemical reaction that suffers from a lack of selectivity for the desired product, 1-butene. Metal–organic frameworks (MOFs) bearing Ni-based catalytic sites have been shown to yield record selectivity for 1-butene. Early efforts to understand this selectivity revealed that chain propagation and 2-butene formation are competitive with 1-butene, seemingly at odds with experimental evidence that these products are disfavored. Here, we present an alternative mechanism for selective 1-butene formation in the highest performing MOF, Ni(II)-MFU-4l. Our study reveals competing electronic spin configuration pathways that intersect along the reaction coordinate. Intersystem crossing provides an explanation for the selective formation of 1-butene in the MOF. Furthermore, we explore intersystem crossing as a unique design principle for MOF catalyst design and highlight a departure from conventional molecular catalyst design paradigms." @default.
- W3204521444 created "2021-10-11" @default.
- W3204521444 creator A5013418188 @default.
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- W3204521444 date "2021-10-01" @default.
- W3204521444 modified "2023-10-05" @default.
- W3204521444 title "Singlet-to-Triplet Spin Transitions Facilitate Selective 1-Butene Formation during Ethylene Dimerization in Ni(II)-MFU-4<i>l</i>" @default.
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- W3204521444 doi "https://doi.org/10.1021/acs.jpcc.1c07658" @default.
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