Magnetic circular dichroism and computational study of mononuclear and dinuclear iron(iv) complexes† †Electronic supplementary information (ESI) available: VT MCD spectra, VT and VTVH MCD intensity analysis of complex 1, energies, S x, S z values and Boltzmann populations of S = 1 magnetic sublevels as a function of the applied magnetic field, derivation of the excited states arising from the 1b2 → 2b1 transition, determination of the C-term sign of band 1 and the E(2e → 2a1) transitions for complex 1, VTVH MCD spectra, VTVH simulations and the computed MCD spectrum of complex 2. See DOI: 10.1039/c4sc03268c Click here for additional data file.

Magnetic circular dichroism and computational study of mononuclear and dinuclear iron(iv) complexes† †Electronic supplementary information (ESI) available: VT MCD spectra, VT and VTVH MCD intensity analysis of complex 1, energies, S x, S z values and Boltzmann populations of S = 1 magnetic sublevels as a function of the applied magnetic field, derivation of the excited states arising from the 1b2 → 2b1 transition, determination of the C-term sign of band 1 and the E(2e → 2a1) transitions for complex 1, VTVH MCD spectra, VTVH simulations and the computed MCD spectrum of complex 2. See DOI: 10.1039/c4sc03268c Click here for additional data file.

The electronic structures of mononuclear and dinuclear iron(iv) complexes are studied using magnetic circular dichroism and wavefunction-based ab initio methods, and then correlated with their similar reactivities toward H- and O-atom transfer.

Bibliographic Details
Main Authors: Ye, Shengfa, Xue, Genqiang, Krivokapic, Itana, Petrenko, Taras, Bill, Eckhard, Que Jr, Lawrence, Neese, Frank
Format: Online
Language:English
Published: Royal Society of Chemistry 2015
Online Access:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC4583211/
id pubmed-4583211
recordtype oai_dc
spelling pubmed-45832112016-05-01 Magnetic circular dichroism and computational study of mononuclear and dinuclear iron(iv) complexes† †Electronic supplementary information (ESI) available: VT MCD spectra, VT and VTVH MCD intensity analysis of complex 1, energies, S x, S z values and Boltzmann populations of S = 1 magnetic sublevels as a function of the applied magnetic field, derivation of the excited states arising from the 1b2 → 2b1 transition, determination of the C-term sign of band 1 and the E(2e → 2a1) transitions for complex 1, VTVH MCD spectra, VTVH simulations and the computed MCD spectrum of complex 2. See DOI: 10.1039/c4sc03268c Click here for additional data file. Ye, Shengfa Xue, Genqiang Krivokapic, Itana Petrenko, Taras Bill, Eckhard Que Jr, Lawrence Neese, Frank Chemistry The electronic structures of mononuclear and dinuclear iron(iv) complexes are studied using magnetic circular dichroism and wavefunction-based ab initio methods, and then correlated with their similar reactivities toward H- and O-atom transfer. Royal Society of Chemistry 2015-05-01 2015-02-26 /pmc/articles/PMC4583211/ /pubmed/26417426 http://dx.doi.org/10.1039/c4sc03268c Text en This journal is © The Royal Society of Chemistry 2015 http://creativecommons.org/licenses/by/3.0/ This is an Open Access article distributed under the terms of the Creative Commons Attribution 3.0 Unported License (http://creativecommons.org/licenses/by/3.0/) which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited.
repository_type Open Access Journal
institution_category Foreign Institution
institution US National Center for Biotechnology Information
building NCBI PubMed
collection Online Access
language English
format Online
author Ye, Shengfa
Xue, Genqiang
Krivokapic, Itana
Petrenko, Taras
Bill, Eckhard
Que Jr, Lawrence
Neese, Frank
spellingShingle Ye, Shengfa
Xue, Genqiang
Krivokapic, Itana
Petrenko, Taras
Bill, Eckhard
Que Jr, Lawrence
Neese, Frank
Magnetic circular dichroism and computational study of mononuclear and dinuclear iron(iv) complexes† †Electronic supplementary information (ESI) available: VT MCD spectra, VT and VTVH MCD intensity analysis of complex 1, energies, S x, S z values and Boltzmann populations of S = 1 magnetic sublevels as a function of the applied magnetic field, derivation of the excited states arising from the 1b2 → 2b1 transition, determination of the C-term sign of band 1 and the E(2e → 2a1) transitions for complex 1, VTVH MCD spectra, VTVH simulations and the computed MCD spectrum of complex 2. See DOI: 10.1039/c4sc03268c Click here for additional data file.
author_facet Ye, Shengfa
Xue, Genqiang
Krivokapic, Itana
Petrenko, Taras
Bill, Eckhard
Que Jr, Lawrence
Neese, Frank
author_sort Ye, Shengfa
title Magnetic circular dichroism and computational study of mononuclear and dinuclear iron(iv) complexes† †Electronic supplementary information (ESI) available: VT MCD spectra, VT and VTVH MCD intensity analysis of complex 1, energies, S x, S z values and Boltzmann populations of S = 1 magnetic sublevels as a function of the applied magnetic field, derivation of the excited states arising from the 1b2 → 2b1 transition, determination of the C-term sign of band 1 and the E(2e → 2a1) transitions for complex 1, VTVH MCD spectra, VTVH simulations and the computed MCD spectrum of complex 2. See DOI: 10.1039/c4sc03268c Click here for additional data file.
title_short Magnetic circular dichroism and computational study of mononuclear and dinuclear iron(iv) complexes† †Electronic supplementary information (ESI) available: VT MCD spectra, VT and VTVH MCD intensity analysis of complex 1, energies, S x, S z values and Boltzmann populations of S = 1 magnetic sublevels as a function of the applied magnetic field, derivation of the excited states arising from the 1b2 → 2b1 transition, determination of the C-term sign of band 1 and the E(2e → 2a1) transitions for complex 1, VTVH MCD spectra, VTVH simulations and the computed MCD spectrum of complex 2. See DOI: 10.1039/c4sc03268c Click here for additional data file.
title_full Magnetic circular dichroism and computational study of mononuclear and dinuclear iron(iv) complexes† †Electronic supplementary information (ESI) available: VT MCD spectra, VT and VTVH MCD intensity analysis of complex 1, energies, S x, S z values and Boltzmann populations of S = 1 magnetic sublevels as a function of the applied magnetic field, derivation of the excited states arising from the 1b2 → 2b1 transition, determination of the C-term sign of band 1 and the E(2e → 2a1) transitions for complex 1, VTVH MCD spectra, VTVH simulations and the computed MCD spectrum of complex 2. See DOI: 10.1039/c4sc03268c Click here for additional data file.
title_fullStr Magnetic circular dichroism and computational study of mononuclear and dinuclear iron(iv) complexes† †Electronic supplementary information (ESI) available: VT MCD spectra, VT and VTVH MCD intensity analysis of complex 1, energies, S x, S z values and Boltzmann populations of S = 1 magnetic sublevels as a function of the applied magnetic field, derivation of the excited states arising from the 1b2 → 2b1 transition, determination of the C-term sign of band 1 and the E(2e → 2a1) transitions for complex 1, VTVH MCD spectra, VTVH simulations and the computed MCD spectrum of complex 2. See DOI: 10.1039/c4sc03268c Click here for additional data file.
title_full_unstemmed Magnetic circular dichroism and computational study of mononuclear and dinuclear iron(iv) complexes† †Electronic supplementary information (ESI) available: VT MCD spectra, VT and VTVH MCD intensity analysis of complex 1, energies, S x, S z values and Boltzmann populations of S = 1 magnetic sublevels as a function of the applied magnetic field, derivation of the excited states arising from the 1b2 → 2b1 transition, determination of the C-term sign of band 1 and the E(2e → 2a1) transitions for complex 1, VTVH MCD spectra, VTVH simulations and the computed MCD spectrum of complex 2. See DOI: 10.1039/c4sc03268c Click here for additional data file.
title_sort magnetic circular dichroism and computational study of mononuclear and dinuclear iron(iv) complexes† †electronic supplementary information (esi) available: vt mcd spectra, vt and vtvh mcd intensity analysis of complex 1, energies, s x, s z values and boltzmann populations of s = 1 magnetic sublevels as a function of the applied magnetic field, derivation of the excited states arising from the 1b2 → 2b1 transition, determination of the c-term sign of band 1 and the e(2e → 2a1) transitions for complex 1, vtvh mcd spectra, vtvh simulations and the computed mcd spectrum of complex 2. see doi: 10.1039/c4sc03268c click here for additional data file.
description The electronic structures of mononuclear and dinuclear iron(iv) complexes are studied using magnetic circular dichroism and wavefunction-based ab initio methods, and then correlated with their similar reactivities toward H- and O-atom transfer.
publisher Royal Society of Chemistry
publishDate 2015
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC4583211/
_version_ 1613479870195564544

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