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

Kyung Bin Cho; Sason Shaik; Wonwoo Nam

doi:10.1039/c0cc00292e

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

Kyung Bin Cho
, Sason Shaik^*
, Wonwoo Nam

^*Corresponding author for this work

Institute of Chemistry

Research output: Contribution to journal › Article › peer-review

26 Scopus citations

Abstract

Computations show that a non-heme iron(iv)-oxo complex with a trigonal bipyramidal structure, [(Me₆TREN)Fe^IVO]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.

Original language	English
Pages (from-to)	4511-4513
Number of pages	3
Journal	Chemical Communications
Volume	46
Issue number	25
DOIs	https://doi.org/10.1039/c0cc00292e
State	Published - 7 Jul 2010

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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.",

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AU - Cho, Kyung Bin

AU - Shaik, Sason

AU - Nam, Wonwoo

PY - 2010/7/7

Y1 - 2010/7/7

N2 - 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.

AB - 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.

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

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