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Ethene Conversion at a Zeolite‐Supported Ir(I) Complex.A Computational Perspective on a Single‐Site Catalyst System
Author(s) -
Vummaleti Sai V. C.,
Genest Alexander,
Rösch Notker
Publication year - 2021
Publication title -
chemcatchem
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.497
H-Index - 106
eISSN - 1867-3899
pISSN - 1867-3880
DOI - 10.1002/cctc.202101000
Subject(s) - chemistry , faujasite , catalysis , selectivity , zeolite , butene , photochemistry , rhodium , computational chemistry , infrared spectroscopy , organic chemistry , ethylene
The Cover Feature illustrates that the product selectivity, ethane vs. butene, depends on the metal center, Ir vs. Rh, of a zeolite‐supported complex M(I). In their Full Paper, S. V. C. Vummaleti et al. model an Ir‐ethene complex located in a faujasite cavity by applying a quantum mechanics/molecular mechanics scheme involving DFT calculations. While most steps and barriers in the computed reaction network for Ir are rather similar to its Rh congener, the higher crucial C−C coupling barriers, by ∼50 kJ mol −1 relative to Rh, reverse the product selectivity from butene to ethane in the case of Ir. The center Ir(I) adsorbs ethene to form an active complex [Ir(C 2 H 4 ) 3 ] + /zeo that ultimately is able to activate hydrogen yielding ethane as main product, rationalizing the experiments. Both a Cossee‐Arlmann and a metallacycle mechanism were studied with the former one being most active via an in situ generated ethyl complex [Ir(C 2 H 4 )(C 2 H 5 ) 2 ] + /zeo. More information can be found in the Full Paper by S. V. C. Vummaleti et al.