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Description
This is a computed model of chain growth in the dimerization of ethylene to 1-butene by Ni-MFU-4l/MAO. Although unpublished, this DFT model is based on our prior work on olefin oligomerization in metal-organic frameworks: Comito, R. J.; Metzger, E. D.; Wu, Z.; Zhang, G.; Hendon, C. H.; Miller, J. T.; Dincă, M. Organometallics 2017 , 36 , 1681-1683. Metzger, E. D.; Comito, R. J.; Hendon, C. H.; Dincă, M. J. Am. Chem. Soc. 2017 , 139 , 757-762 Metzger, E. D.; Brozek, C. K.; Comito, R. J.; Dincă, M. ACS Central Science 2016 , 2 , 148-153.
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