Nonheme iron-oxo and -superoxo reactivities: O 2 binding and spin inversion probability matter

Kyung Bin Cho; Hui Chen; Deepa Janardanan; Sam P. De Visser; Sason Shaik; Wonwoo Nam

doi:10.1039/c2cc17610f

Nonheme iron-oxo and -superoxo reactivities: O 2 binding and spin inversion probability matter

Kyung Bin Cho, Hui Chen, Deepa Janardanan, Sam P. De Visser, Sason Shaik, Wonwoo Nam

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

Abstract

DFT calculated barriers for C-H activation of 1,4-cyclohexadiene by nonheme iron(iv)-oxo and iron(iii)-superoxo species show that the experimental trends can be explained if the spin inversion probability of the TMC iron(iv)-oxo is assumed to be poor. Also, the TMC iron(iii)-superoxo reaction proceeds with an endothermic O 2-binding energy followed by an intrinsically reactive quintet state. © 2012 The Royal Society of Chemistry.

Original language	English
Pages (from-to)	2189-2191
Number of pages	2
Journal	Chemical Communications
Volume	48
Issue number	16
DOIs	https://doi.org/10.1039/c2cc17610f
Publication status	Published - 21 Feb 2012

Access to Document

10.1039/c2cc17610f

http://www.scopus.com/inward/record.url?eid=2-s2.0-84863011538&partnerID=40&md5=ef56666c63d8dffced25ae4c04d7016b

Cite this

@article{c2f5299373ff4e639171fbb951a10793,

title = "Nonheme iron-oxo and -superoxo reactivities: O 2 binding and spin inversion probability matter",

abstract = "DFT calculated barriers for C-H activation of 1,4-cyclohexadiene by nonheme iron(iv)-oxo and iron(iii)-superoxo species show that the experimental trends can be explained if the spin inversion probability of the TMC iron(iv)-oxo is assumed to be poor. Also, the TMC iron(iii)-superoxo reaction proceeds with an endothermic O 2-binding energy followed by an intrinsically reactive quintet state. {\textcopyright} 2012 The Royal Society of Chemistry.",

author = "Cho, {Kyung Bin} and Hui Chen and Deepa Janardanan and {De Visser}, {Sam P.} and Sason Shaik and Wonwoo Nam",

note = "cited By 20",

year = "2012",

month = feb,

day = "21",

doi = "10.1039/c2cc17610f",

language = "English",

volume = "48",

pages = "2189--2191",

journal = "Chemical Communications",

issn = "1359-7345",

publisher = "Royal Society of Chemistry",

number = "16",

}

TY - JOUR

T1 - Nonheme iron-oxo and -superoxo reactivities: O 2 binding and spin inversion probability matter

AU - Cho, Kyung Bin

AU - Chen, Hui

AU - Janardanan, Deepa

AU - De Visser, Sam P.

AU - Shaik, Sason

AU - Nam, Wonwoo

N1 - cited By 20

PY - 2012/2/21

Y1 - 2012/2/21

N2 - DFT calculated barriers for C-H activation of 1,4-cyclohexadiene by nonheme iron(iv)-oxo and iron(iii)-superoxo species show that the experimental trends can be explained if the spin inversion probability of the TMC iron(iv)-oxo is assumed to be poor. Also, the TMC iron(iii)-superoxo reaction proceeds with an endothermic O 2-binding energy followed by an intrinsically reactive quintet state. © 2012 The Royal Society of Chemistry.

AB - DFT calculated barriers for C-H activation of 1,4-cyclohexadiene by nonheme iron(iv)-oxo and iron(iii)-superoxo species show that the experimental trends can be explained if the spin inversion probability of the TMC iron(iv)-oxo is assumed to be poor. Also, the TMC iron(iii)-superoxo reaction proceeds with an endothermic O 2-binding energy followed by an intrinsically reactive quintet state. © 2012 The Royal Society of Chemistry.

U2 - 10.1039/c2cc17610f

DO - 10.1039/c2cc17610f

M3 - Article

SN - 1359-7345

VL - 48

SP - 2189

EP - 2191

JO - Chemical Communications

JF - Chemical Communications

IS - 16

ER -

Nonheme iron-oxo and -superoxo reactivities: O 2 binding and spin inversion probability matter

Abstract

Access to Document

Fingerprint

Cite this