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Theoretical predictions of a highly reactive non-heme Fe(iv)O complex with a high-spin ground state

Title: Theoretical predictions of a highly reactive non-heme Fe(iv)O complex with a high-spin ground state

Authors: Cho K.-B.; Shaik S.; Nam W.

Ewha Authors: 남원우

SCOPUS Author ID: 남원우

Issue Date: 2010

Journal Title: Chemical Communications

ISSN: 1359-7345

Citation: vol. 46, no. 25, pp. 4511 - 4513

Indexed: SCI; SCIE; SCOPUS

Abstract: Computations show that a non-heme iron(iv)-oxo complex with a trigonal bipyramidal structure, [(Me6TREN)FeIVO]2+, has a quintet ground state and a low activation barrier for H-abstraction from cyclohexane, whereas its ruthenium analogue, [(Me6TREN)Ru IVO]2+, has a triplet ground state and a high H-abstraction barrier. © 2010 The Royal Society of Chemistry.

DOI: 10.1039/c0cc00292e

Appears in Collections:: 자연과학대학 > 화학·나노과학전공 > Journal papers

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