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A theoretical investigation into the first-row transition metal-O2 adducts

Title
A theoretical investigation into the first-row transition metal-O2 adducts
Authors
Li X.-X.Cho K.-B.Nam W.
Ewha Authors
남원우
SCOPUS Author ID
남원우scopus
Issue Date
2019
Journal Title
Inorganic Chemistry Frontiers
ISSN
2052-1553JCR Link
Citation
Inorganic Chemistry Frontiers vol. 6, no. 8, pp. 2071 - 2081
Publisher
Royal Society of Chemistry
Indexed
SCIE; SCOPUS WOS scopus
Document Type
Article
Abstract
An extensive investigation into various M-O2 species (M = CrI, MnI, FeI, CoI, NiI, CuI) has been conducted using a Density Functional Theory (DFT) approach, generating MI-O2, MII-superoxo or MIII-peroxo species. Two different ligands, 12-TMC and 14-TMC, are used to gauge the effects of the ligand ring-size. In general, theory reproduces the experimental results (where available) well enough to give confidence in the calculations. In addition to the usual calculated features of the individual metal complexes, a statistical analysis has been done by comparing the M-O2 species across the periodical system. It is found that the O2 binding energy diminishes with higher metal atomic number, while an end-on structure becomes gradually favored. Also, multi-spin state reactivity becomes more likely for metals above Fe. The spin density on O2 (and with it the formal oxidation state of the metal) is more dependent on the prevailing spin state of the compound rather than the metal type per se, and the higher flexibility of the larger 14-TMC ring has also been verified. The theoretical methods used are also evaluated regarding their accuracy. © 2019 the Partner Organisations.
DOI
10.1039/c9qi00407f
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자연과학대학 > 화학·나노과학전공 > Journal papers
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