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

Department of Chemistry & Nanoscience

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

25 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

Access to Document

10.1039/c0cc00292e

Cite this

@article{66137dd32e3a4d1e9ef93e58587ed541,

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

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.",

author = "Cho, {Kyung Bin} and Sason Shaik and Wonwoo Nam",

year = "2010",

month = jul,

day = "7",

doi = "10.1039/c0cc00292e",

language = "English",

volume = "46",

pages = "4511--4513",

journal = "Chemical Communications",

issn = "1359-7345",

publisher = "Royal Society of Chemistry",

number = "25",

}

TY - JOUR

T1 - Theoretical predictions of a highly reactive non-heme Fe(iv)O complex with a high-spin ground state

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.

UR - http://www.scopus.com/inward/record.url?scp=77956054916&partnerID=8YFLogxK

U2 - 10.1039/c0cc00292e

DO - 10.1039/c0cc00292e

M3 - Article

C2 - 20485734

AN - SCOPUS:77956054916

SN - 1359-7345

VL - 46

SP - 4511

EP - 4513

JO - Chemical Communications

JF - Chemical Communications

IS - 25

ER -

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

Abstract

Access to Document

Fingerprint

Cite this