A combined NRVS and DFT study of FeIV=O model complexes: A diagnostic method for the elucidation of non-heme iron enzyme intermediates

Caleb B. Bell; Shaun D. Wong; Yuming Xiao; Eric J. Klinker; Adam L. Tenderholt; Matt C. Smith; Jan Uwe Rohde; Larry Que; Stephen P. Cramer; Edward I. Solomon

doi:10.1002/anie.200803740

A combined NRVS and DFT study of Fe^IV=O model complexes: A diagnostic method for the elucidation of non-heme iron enzyme intermediates

Caleb B. Bell
, Shaun D. Wong
, Yuming Xiao
, Eric J. Klinker
, Adam L. Tenderholt
, Matt C. Smith
, Jan Uwe Rohde
, Larry Que
, Stephen P. Cramer
, Edward I. Solomon

Chemistry (Twin Cities)

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

49 Scopus citations

Abstract

(Figure Presented) In the swing of things: Fe^IV=O biomimetic model complexes (see picture, Fe green, O red, N blue, C black) have been characterized using nuclear vibrational resonance spectroscopy. Systematic trends in the low-energy region reflect equatorial and axial bonding differences that relate to differences in reactivity. These trends have been computationally extended to predict the spectra of putative Fe^IV=O intermediates in non-heme iron enzymes.

Original language	English (US)
Pages (from-to)	9071-9074
Number of pages	4
Journal	Angewandte Chemie - International Edition
Volume	47
Issue number	47
DOIs	https://doi.org/10.1002/anie.200803740
State	Published - Nov 10 2008

Keywords

Bioinorganic chemistry
Iron
Nuclear vibrational resonance spectroscopy
X-ray absorption spectroscopy

Publisher link

10.1002/anie.200803740

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Cite this

Bell, C. B., Wong, S. D., Xiao, Y., Klinker, E. J., Tenderholt, A. L., Smith, M. C., Rohde, J. U., Que, L., Cramer, S. P., & Solomon, E. I. (2008). A combined NRVS and DFT study of Fe^IV=O model complexes: A diagnostic method for the elucidation of non-heme iron enzyme intermediates. Angewandte Chemie - International Edition, 47(47), 9071-9074. https://doi.org/10.1002/anie.200803740

Bell, CB, Wong, SD, Xiao, Y, Klinker, EJ, Tenderholt, AL, Smith, MC, Rohde, JU, Que, L, Cramer, SP & Solomon, EI 2008, 'A combined NRVS and DFT study of Fe^IV=O model complexes: A diagnostic method for the elucidation of non-heme iron enzyme intermediates', Angewandte Chemie - International Edition, vol. 47, no. 47, pp. 9071-9074. https://doi.org/10.1002/anie.200803740

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abstract = "(Figure Presented) In the swing of things: FeIV=O biomimetic model complexes (see picture, Fe green, O red, N blue, C black) have been characterized using nuclear vibrational resonance spectroscopy. Systematic trends in the low-energy region reflect equatorial and axial bonding differences that relate to differences in reactivity. These trends have been computationally extended to predict the spectra of putative FeIV=O intermediates in non-heme iron enzymes.",

keywords = "Bioinorganic chemistry, Iron, Nuclear vibrational resonance spectroscopy, X-ray absorption spectroscopy",

author = "Bell, \{Caleb B.\} and Wong, \{Shaun D.\} and Yuming Xiao and Klinker, \{Eric J.\} and Tenderholt, \{Adam L.\} and Smith, \{Matt C.\} and Rohde, \{Jan Uwe\} and Larry Que and Cramer, \{Stephen P.\} and Solomon, \{Edward I.\}",

year = "2008",

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doi = "10.1002/anie.200803740",

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AU - Bell, Caleb B.

AU - Wong, Shaun D.

AU - Xiao, Yuming

AU - Klinker, Eric J.

AU - Tenderholt, Adam L.

AU - Smith, Matt C.

AU - Rohde, Jan Uwe

AU - Que, Larry

AU - Cramer, Stephen P.

AU - Solomon, Edward I.

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AB - (Figure Presented) In the swing of things: FeIV=O biomimetic model complexes (see picture, Fe green, O red, N blue, C black) have been characterized using nuclear vibrational resonance spectroscopy. Systematic trends in the low-energy region reflect equatorial and axial bonding differences that relate to differences in reactivity. These trends have been computationally extended to predict the spectra of putative FeIV=O intermediates in non-heme iron enzymes.

KW - Bioinorganic chemistry

KW - Iron

KW - Nuclear vibrational resonance spectroscopy

KW - X-ray absorption spectroscopy

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