Nickel Bis(diselenolene) as a Catalyst for Olefin Purification

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Abstract

Nickel bis(dithiolene) reversibly binds olefins via a known interligand binding mechanism, but the complex has limited practical use, due to a competitive intraligand addition which results in decomposition. The present work examines an alternative nickel-based complex that eliminates the decomposition route. Specifically, we have examined the olefin binding processes of nickel bis(diselenolene) complexes using modern density functional theory. Both the inter- and intraligand adducts of the nickel bis(diselenolenes) are thermodynamically more stable than their dithiolene analogues. We have predicted that nickel bis(diselenolene) complexes do not decompose after the intraligand addition, and that the overall activation energies for the kinetically accessible products are quite small. In short, our computational work predicts that nickel bis(diselenolene) complexes are better electrocatalysts for olefin purification than the previous candidates, superior to the previously studied nickel bis(dithiolene) complexes.

Original languageEnglish
Pages (from-to)10182-10191
Number of pages10
JournalInorganic Chemistry
Volume55
Issue number20
DOIs
Publication statusPublished - 17 Oct 2016

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Alkenes
Nickel
purification
alkenes
Purification
nickel
catalysts
Catalysts
Decomposition
decomposition
electrocatalysts
Electrocatalysts
adducts
Density functional theory
Activation energy
routes
analogs
activation energy
density functional theory
products

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry
  • Inorganic Chemistry

Cite this

Nickel Bis(diselenolene) as a Catalyst for Olefin Purification. / Raju, Rajesh K.; Sredojevic, Dusan N.; Moncho Escriva, Salvador; Brothers, Edward.

In: Inorganic Chemistry, Vol. 55, No. 20, 17.10.2016, p. 10182-10191.

Research output: Contribution to journalArticle

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AU - Sredojevic, Dusan N.

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AU - Brothers, Edward

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N2 - Nickel bis(dithiolene) reversibly binds olefins via a known interligand binding mechanism, but the complex has limited practical use, due to a competitive intraligand addition which results in decomposition. The present work examines an alternative nickel-based complex that eliminates the decomposition route. Specifically, we have examined the olefin binding processes of nickel bis(diselenolene) complexes using modern density functional theory. Both the inter- and intraligand adducts of the nickel bis(diselenolenes) are thermodynamically more stable than their dithiolene analogues. We have predicted that nickel bis(diselenolene) complexes do not decompose after the intraligand addition, and that the overall activation energies for the kinetically accessible products are quite small. In short, our computational work predicts that nickel bis(diselenolene) complexes are better electrocatalysts for olefin purification than the previous candidates, superior to the previously studied nickel bis(dithiolene) complexes.

AB - Nickel bis(dithiolene) reversibly binds olefins via a known interligand binding mechanism, but the complex has limited practical use, due to a competitive intraligand addition which results in decomposition. The present work examines an alternative nickel-based complex that eliminates the decomposition route. Specifically, we have examined the olefin binding processes of nickel bis(diselenolene) complexes using modern density functional theory. Both the inter- and intraligand adducts of the nickel bis(diselenolenes) are thermodynamically more stable than their dithiolene analogues. We have predicted that nickel bis(diselenolene) complexes do not decompose after the intraligand addition, and that the overall activation energies for the kinetically accessible products are quite small. In short, our computational work predicts that nickel bis(diselenolene) complexes are better electrocatalysts for olefin purification than the previous candidates, superior to the previously studied nickel bis(dithiolene) complexes.

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