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Computational studies of nanoscale environments for selective reactivity in a supported iridium cluster catalyst

Olatunji-Ojo, Olayinka A. and Okrut, Alexander and Runnebaum, Ron C. and Ouyang, Xiaoying and Lu, Jing and Aydin, Ceren and Hwang, Son-Jong and Zhang, Shengjie and Durkin, Kathleen A. and Dixon, David A. (2014) Computational studies of nanoscale environments for selective reactivity in a supported iridium cluster catalyst. Abstracts of Papers of the American Chemical Society, 248 . 1002-INOR. ISSN 0065-7727.

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The active sites of enzymes are typically within nanoscale environments that tend to be specific to particular mols. Creating similar nanoscale environments on synthetic surfaces that are capable of selective reactivity would be useful in processes such as gas sepn. and nanosensing. Although, developing a complex with these desirable properties is essential, there is still a significant challenge. D. functional theory was used to study a tetrairidium cluster with three calixarene phosphine and carbonyl ligands in order to create a selective nanoscale environment and elucidate exptl. results. The aim of the study was to gain a better understanding of the mechanism of decarbonylation and subsequent ethylene activation. The ONIOM quantum mechanics /mol. mechanics (QM/MM) method was used for the calcn. due to the size of the ligands. Results confirm exptl. observation of site specific decarbonylation and ethylene binding. The calcns. also provide an insight into criteria for selective catalysis.

Item Type:Article
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URLURL TypeDescription Website
Okrut, Alexander0000-0002-0689-4346
Hwang, Son-Jong0000-0002-3210-466X
Dixon, David A.0000-0002-9492-0056
Additional Information:© 2014 American Chemical Society.
Record Number:CaltechAUTHORS:20150324-104949376
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Usage Policy:No commercial reproduction, distribution, display or performance rights in this work are provided.
ID Code:56017
Deposited By: Tony Diaz
Deposited On:24 Mar 2015 18:05
Last Modified:09 Mar 2020 13:19

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