Accurate Prediction of Mössbauer Hyperfine Parameters in Bis-Axially Coordinated Iron(II) Phthalocyanines Using Density Functional Theory Calculations: A Story of a Single Orbital Revealed by Natural Bond Orbital Analysis-Reference-Cited by-同舟云学术

Accurate Prediction of Mössbauer Hyperfine Parameters in Bis-Axially Coordinated Iron(II) Phthalocyanines Using Density Functional Theory Calculations: A Story of a Single Orbital Revealed by Natural Bond Orbital Analysis

Published:2021-03-02 Issue:6 Volume:60 Page:3690-3706
ISSN:0020-1669
Container-title:Inorganic Chemistry
language:en
Short-container-title:Inorg. Chem.

Author:

Nemykin Victor N.¹²^ORCID,Nevonen Dustin E.¹,Ferch Laura S.¹,Shepit Michael³,Herbert David E.¹^ORCID,van Lierop Johan³^ORCID

Affiliation:

1. Department of Chemistry, University of Manitoba, Winnipeg, MB R3T 2N2, Canada

2. Department of Chemistry, University of Tennessee, Knoxville, Tennessee 37996, United States

3. Department of Physics and Astronomy, University of Manitoba, Winnipeg, MB R3T 2N2, Canada

Funder

Division of Chemistry

Canada Foundation for Innovation

University of Manitoba

University of Tennessee

Natural Sciences and Engineering Research Council of Canada

National Science Foundation

Minnesota Supercomputing Institute

Publisher

American Chemical Society (ACS)

Subject

Inorganic Chemistry,Physical and Theoretical Chemistry

Link

https://pubs.acs.org/doi/pdf/10.1021/acs.inorgchem.0c03373

Reference152 articles.

1. Electronic State of the His/Tyr-Ligated Heme of BthA by Mössbauer and DFT Analysis

2. Tuning the Geometric and Electronic Structure of Synthetic High-Valent Heme Iron(IV)-Oxo Models in the Presence of a Lewis Acid and Various Axial Ligands

3. Electron Paramagnetic Resonance Signature of Tetragonal Low Spin Iron(V)-Nitrido and -Oxo Complexes Derived from the Electronic Structure Analysis of Heme and Non-Heme Archetypes

4. How Does a Heme Carbene Differ from Diatomic Ligated (NO, CO, and CN–) Analogues in the Axial Bond?

5. Comparative analysis of the heme iron electronic structure and stereochemistry in tetrameric rabbit hemoglobin and monomeric soybean leghemoglobin a using Mössbauer spectroscopy with a high velocity resolution

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