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National Institute of Allergy and Infectious Disease
NIH 3D
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NIH3D

NiMFU4l ethyl with ethylene insertion truncation 2

Generated by NIH 3D workflows using data provided by
rcomito
Created:
3/27/18
Submitted:
3/6/23
Published:
3/6/23
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Ni MFU 4l insertion truncated 2-bas-color-print_NIH3DAtoms shown as ball-and-stick with standard colors. 3D printable, with caution, using certain 3D printers.

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3DPX-008934

Licensing:

Public Domain
How to cite this NIH 3D entry
52
2
Version 2

Category

Small Molecules
Small Molecules
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 Although unpublished, this DFT model is based on our prior work on olefin oligomerization in metal-organic frameworks: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.

Source Data Details