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Title: Probing Fe–V Bonding in a C 3-Symmetric Heterobimetallic Complex

Abstract

Direct metal–metal bonding of two distinct first-row transition metals remains relatively unexplored compared to their second- and third-row heterobimetallic counterparts. Herein, a recently reported Fe–V triply bonded species, [V( iPrNPPh 2) 3FeI] (1; Kuppuswamy, S.; Powers, T. M.; Krogman, J. P.; Bezpalko, M. W.; Foxman, B. M.; Thomas, C. M. Vanadium–iron complexes featuring metal–metal multiple bonds. Chem. Sci.2013, 4, 3557–3565), is studied using high-frequency electron paramagnetic resonance, field- and temperature-dependent 57Fe nuclear gamma resonance (Mössbauer) spectroscopy, and high-field electron-electron double resonance detected nuclear magnetic resonance. From the use of this suite of physical methods, we have observed the electronic structure of 1. These studies allow us to establish the effective $$ \tilde{g} $$ tensors as well as the Fe/V electro-nuclear hyperfine interaction tensors of the spin S = 1/2 ground state. We have rationalized these tensors in the context of ligand field theory supported by quantum chemical calculations. This theoretical analysis suggests that the S = 1/2 ground state originates from a single unpaired electron predominately localized on the Fe site.

Authors:
ORCiD logo [1];  [1];  [2]; ORCiD logo [3]; ORCiD logo [4]; ORCiD logo [1]
  1. Florida State Univ., Tallahassee, FL (United States)
  2. Brandeis Univ., Waltham, MA (United States)
  3. Brandeis Univ., Waltham, MA (United States); The Ohio State Univ., Columbus, OH (United States)
  4. Florida State Univ., Tallahassee, FL (United States); Univ. of Idaho, Moscow, ID (United States)
Publication Date:
Research Org.:
Brandeis Univ., Waltham, MA (United States)
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22); National Science Foundation (NSF)
OSTI Identifier:
1524784
Grant/Contract Number:  
[SC0014151]
Resource Type:
Accepted Manuscript
Journal Name:
Inorganic Chemistry
Additional Journal Information:
[ Journal Volume: 57; Journal Issue: 10]; Journal ID: ISSN 0020-1669
Publisher:
American Chemical Society (ACS)
Country of Publication:
United States
Language:
English
Subject:
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY

Citation Formats

Greer, Samuel M., McKay, Johannes, Gramigna, Kathryn M., Thomas, Christine M., Stoian, Sebastian A., and Hill, Stephen. Probing Fe–V Bonding in a C3-Symmetric Heterobimetallic Complex. United States: N. p., 2018. Web. doi:10.1021/acs.inorgchem.8b00280.
Greer, Samuel M., McKay, Johannes, Gramigna, Kathryn M., Thomas, Christine M., Stoian, Sebastian A., & Hill, Stephen. Probing Fe–V Bonding in a C3-Symmetric Heterobimetallic Complex. United States. doi:10.1021/acs.inorgchem.8b00280.
Greer, Samuel M., McKay, Johannes, Gramigna, Kathryn M., Thomas, Christine M., Stoian, Sebastian A., and Hill, Stephen. Mon . "Probing Fe–V Bonding in a C3-Symmetric Heterobimetallic Complex". United States. doi:10.1021/acs.inorgchem.8b00280. https://www.osti.gov/servlets/purl/1524784.
@article{osti_1524784,
title = {Probing Fe–V Bonding in a C3-Symmetric Heterobimetallic Complex},
author = {Greer, Samuel M. and McKay, Johannes and Gramigna, Kathryn M. and Thomas, Christine M. and Stoian, Sebastian A. and Hill, Stephen},
abstractNote = {Direct metal–metal bonding of two distinct first-row transition metals remains relatively unexplored compared to their second- and third-row heterobimetallic counterparts. Herein, a recently reported Fe–V triply bonded species, [V(iPrNPPh2)3FeI] (1; Kuppuswamy, S.; Powers, T. M.; Krogman, J. P.; Bezpalko, M. W.; Foxman, B. M.; Thomas, C. M. Vanadium–iron complexes featuring metal–metal multiple bonds. Chem. Sci.2013, 4, 3557–3565), is studied using high-frequency electron paramagnetic resonance, field- and temperature-dependent 57Fe nuclear gamma resonance (Mössbauer) spectroscopy, and high-field electron-electron double resonance detected nuclear magnetic resonance. From the use of this suite of physical methods, we have observed the electronic structure of 1. These studies allow us to establish the effective $ \tilde{g} $ tensors as well as the Fe/V electro-nuclear hyperfine interaction tensors of the spin S = 1/2 ground state. We have rationalized these tensors in the context of ligand field theory supported by quantum chemical calculations. This theoretical analysis suggests that the S = 1/2 ground state originates from a single unpaired electron predominately localized on the Fe site.},
doi = {10.1021/acs.inorgchem.8b00280},
journal = {Inorganic Chemistry},
number = [10],
volume = [57],
place = {United States},
year = {2018},
month = {4}
}

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