skip to main content
DOE PAGES title logo U.S. Department of Energy
Office of Scientific and Technical Information

Title: In-depth investigation of large axial magnetic anisotropy in monometallic 3d complexes using frequency domain magnetic resonance and ab initio methods: a study of trigonal bipyramidal Co( ii )

Abstract

Symmetry control using DABCO generates a large easy-plane magnetic anisotropy with zero rhombic anisotropy.

Authors:
ORCiD logo [1]; ORCiD logo [2]; ORCiD logo [1];  [3]; ORCiD logo [4]; ORCiD logo [5];  [1]; ORCiD logo [1]; ORCiD logo [2]; ORCiD logo [3]; ORCiD logo [1]
  1. WestCHEM, School of Chemistry, University of Glasgow, University Avenue, Glasgow
  2. Department of Chemistry, Institute of Technology Bombay, Mumbai, India
  3. Department of Physics, Florida State University, Tallahassee, USA, National High Magnetic Field Laboratory
  4. National High Magnetic Field Laboratory, USA, Max Planck Institute for Chemical Energy Conversion, 45470 Mülheim an der Ruhr, Germany
  5. National High Magnetic Field Laboratory, USA
Publication Date:
Sponsoring Org.:
USDOE
OSTI Identifier:
1523297
Grant/Contract Number:  
SC0019330
Resource Type:
Published Article
Journal Name:
Chemical Science
Additional Journal Information:
Journal Name: Chemical Science Journal Volume: 10 Journal Issue: 25; Journal ID: ISSN 2041-6520
Publisher:
Royal Society of Chemistry (RSC)
Country of Publication:
United Kingdom
Language:
English

Citation Formats

Hay, Moya A., Sarkar, Arup, Craig, Gavin A., Bhaskaran, Lakshmi, Nehrkorn, Joscha, Ozerov, Mykhailo, Marriott, Katie E. R., Wilson, Claire, Rajaraman, Gopalan, Hill, Stephen, and Murrie, Mark. In-depth investigation of large axial magnetic anisotropy in monometallic 3d complexes using frequency domain magnetic resonance and ab initio methods: a study of trigonal bipyramidal Co( ii ). United Kingdom: N. p., 2019. Web. doi:10.1039/C9SC00987F.
Hay, Moya A., Sarkar, Arup, Craig, Gavin A., Bhaskaran, Lakshmi, Nehrkorn, Joscha, Ozerov, Mykhailo, Marriott, Katie E. R., Wilson, Claire, Rajaraman, Gopalan, Hill, Stephen, & Murrie, Mark. In-depth investigation of large axial magnetic anisotropy in monometallic 3d complexes using frequency domain magnetic resonance and ab initio methods: a study of trigonal bipyramidal Co( ii ). United Kingdom. doi:10.1039/C9SC00987F.
Hay, Moya A., Sarkar, Arup, Craig, Gavin A., Bhaskaran, Lakshmi, Nehrkorn, Joscha, Ozerov, Mykhailo, Marriott, Katie E. R., Wilson, Claire, Rajaraman, Gopalan, Hill, Stephen, and Murrie, Mark. Wed . "In-depth investigation of large axial magnetic anisotropy in monometallic 3d complexes using frequency domain magnetic resonance and ab initio methods: a study of trigonal bipyramidal Co( ii )". United Kingdom. doi:10.1039/C9SC00987F.
@article{osti_1523297,
title = {In-depth investigation of large axial magnetic anisotropy in monometallic 3d complexes using frequency domain magnetic resonance and ab initio methods: a study of trigonal bipyramidal Co( ii )},
author = {Hay, Moya A. and Sarkar, Arup and Craig, Gavin A. and Bhaskaran, Lakshmi and Nehrkorn, Joscha and Ozerov, Mykhailo and Marriott, Katie E. R. and Wilson, Claire and Rajaraman, Gopalan and Hill, Stephen and Murrie, Mark},
abstractNote = {Symmetry control using DABCO generates a large easy-plane magnetic anisotropy with zero rhombic anisotropy.},
doi = {10.1039/C9SC00987F},
journal = {Chemical Science},
number = 25,
volume = 10,
place = {United Kingdom},
year = {2019},
month = {6}
}

Journal Article:
Free Publicly Available Full Text
Publisher's Version of Record
DOI: 10.1039/C9SC00987F

Citation Metrics:
Cited by: 3 works
Citation information provided by
Web of Science

Save / Share:

Works referenced in this record:

Slow Magnetic Relaxation in a Co II -Y III Single-Ion Magnet with Positive Axial Zero-Field Splitting
journal, July 2013

  • Colacio, Enrique; Ruiz, José; Ruiz, Eliseo
  • Angewandte Chemie International Edition, Vol. 52, Issue 35
  • DOI: 10.1002/anie.201304386

Pentacoordinate cobalt(II) complexes with neutral tripodal N -donor ligands: Zero-field splitting for a distorted trigonal bipyramidal geometry
journal, February 2018


Fine-tuning the effects of auxiliary ligands on two trigonal-bipyramid cobalt( ii ) complexes exhibiting field-induced slow magnetic relaxation
journal, January 2018

  • Hou, Xiangyang; Wang, Xiao; Liu, Xiangyu
  • New Journal of Chemistry, Vol. 42, Issue 11
  • DOI: 10.1039/C8NJ01201F

Effects of coordination sphere on unusually large zero field splitting and slow magnetic relaxation in trigonally symmetric molecules
journal, January 2018

  • Schulte, Kelsey A.; Vignesh, Kuduva R.; Dunbar, Kim R.
  • Chemical Science, Vol. 9, Issue 48
  • DOI: 10.1039/C8SC02820F

PHI: A powerful new program for the analysis of anisotropic monomeric and exchange-coupled polynuclear d - and f -block complexes
journal, February 2013

  • Chilton, Nicholas F.; Anderson, Russell P.; Turner, Lincoln D.
  • Journal of Computational Chemistry, Vol. 34, Issue 13
  • DOI: 10.1002/jcc.23234

A Dysprosium Metallocene Single-Molecule Magnet Functioning at the Axial Limit
journal, July 2017

  • Guo, Fu-Sheng; Day, Benjamin M.; Chen, Yan-Cong
  • Angewandte Chemie International Edition, Vol. 56, Issue 38
  • DOI: 10.1002/anie.201705426

Large magnetic anisotropy in mononuclear metal complexes
journal, April 2015

  • Gómez-Coca, Silvia; Aravena, Daniel; Morales, Roser
  • Coordination Chemistry Reviews, Vol. 289-290
  • DOI: 10.1016/j.ccr.2015.01.021

Molecular magnetic hysteresis at 60 kelvin in dysprosocenium
journal, August 2017

  • Goodwin, Conrad A. P.; Ortu, Fabrizio; Reta, Daniel
  • Nature, Vol. 548, Issue 7668
  • DOI: 10.1038/nature23447

Tuning Magnetic Anisotropy Through Ligand Substitution in Five-Coordinate Co(II) Complexes
journal, April 2017


Tuning the Ising-type anisotropy in trigonal bipyramidal Co( ii ) complexes
journal, January 2015

  • Shao, Feng; Cahier, Benjamin; Guihéry, Nathalie
  • Chemical Communications, Vol. 51, Issue 92
  • DOI: 10.1039/C5CC07741A

Molecular magnetism, quo vadis? A historical perspective from a coordination chemist viewpoint☆
journal, May 2017

  • Ferrando-Soria, Jesús; Vallejo, Julia; Castellano, María
  • Coordination Chemistry Reviews, Vol. 339
  • DOI: 10.1016/j.ccr.2017.03.004

Continuous Symmetry Measures. 5. The Classical Polyhedra
journal, October 1998

  • Pinsky, Mark; Avnir, David
  • Inorganic Chemistry, Vol. 37, Issue 21
  • DOI: 10.1021/ic9804925

Ferrotoroidic ground state in a heterometallic {CrIIIDyIII 6} complex displaying slow magnetic relaxation
journal, October 2017

  • Vignesh, Kuduva R.; Soncini, Alessandro; Langley, Stuart K.
  • Nature Communications, Vol. 8, Issue 1
  • DOI: 10.1038/s41467-017-01102-5

OLEX2 : a complete structure solution, refinement and analysis program
journal, January 2009

  • Dolomanov, Oleg V.; Bourhis, Luc J.; Gildea, Richard J.
  • Journal of Applied Crystallography, Vol. 42, Issue 2
  • DOI: 10.1107/S0021889808042726

Relaxation Dynamics of Identical Trigonal Bipyramidal Cobalt Molecules with Different Local Symmetries and Packing Arrangements: Magnetostructural Correlations and ab inito Calculations
journal, December 2016

  • Woods, Toby J.; Ballesteros-Rivas, María F.; Gómez-Coca, Silvia
  • Journal of the American Chemical Society, Vol. 138, Issue 50
  • DOI: 10.1021/jacs.6b10154

The Ligand Field of the Azido Ligand: Insights into Bonding Parameters and Magnetic Anisotropy in a Co(II)–Azido Complex
journal, January 2015

  • Schweinfurth, David; Sommer, Michael G.; Atanasov, Mihail
  • Journal of the American Chemical Society, Vol. 137, Issue 5
  • DOI: 10.1021/ja512232f

Tools for Predicting the Nature and Magnitude of Magnetic Anisotropy in Transition Metal Complexes: Application to Co(II) Complexes
journal, August 2016


SHELXT – Integrated space-group and crystal-structure determination
journal, January 2015

  • Sheldrick, George M.
  • Acta Crystallographica Section A Foundations and Advances, Vol. 71, Issue 1, p. 3-8
  • DOI: 10.1107/S2053273314026370

Magnetic hysteresis up to 80 kelvin in a dysprosium metallocene single-molecule magnet
journal, October 2018


Field-induced slow relaxation of magnetization in a pentacoordinate Co( ii ) compound [Co(phen)(DMSO)Cl 2 ]
journal, January 2015

  • Nemec, Ivan; Marx, Raphael; Herchel, Radovan
  • Dalton Transactions, Vol. 44, Issue 33
  • DOI: 10.1039/C5DT02162F

Ultrawide Band Multifrequency High-Field EMR Technique: A Methodology for Increasing Spectroscopic Information
journal, February 2000

  • Hassan, A. K.; Pardi, L. A.; Krzystek, J.
  • Journal of Magnetic Resonance, Vol. 142, Issue 2
  • DOI: 10.1006/jmre.1999.1952

Supramolecular Control over Molecular Magnetic Materials: γ-Cyclodextrin-Templated Grid of Cobalt(II) Single-Ion Magnets
journal, November 2014

  • Nedelko, Natalia; Kornowicz, Arkadiusz; Justyniak, Iwona
  • Inorganic Chemistry, Vol. 53, Issue 24
  • DOI: 10.1021/ic501870h

A linear cobalt(II) complex with maximal orbital angular momentum from a non-Aufbau ground state
journal, November 2018

  • Bunting, Philip C.; Atanasov, Mihail; Damgaard-Møller, Emil
  • Science, Vol. 362, Issue 6421
  • DOI: 10.1126/science.aat7319

Effects of d -orbital occupancy on the geometry of the trigonal–bipyramidal complexes [ M II Cl 3 (Hdabco)(dabco)] n , where M is Mn, Co, Ni or Cu and dabco is 1,4-diazabicyclo[2.2.2]octane
journal, October 2006

  • Pritchard, Robin G.; Ali, Majid; Munim, Abdul
  • Acta Crystallographica Section C Crystal Structure Communications, Vol. 62, Issue 11
  • DOI: 10.1107/S0108270106037504

Intra-molecular origin of the spin-phonon coupling in slow-relaxing molecular magnets
journal, January 2017

  • Lunghi, Alessandro; Totti, Federico; Sanvito, Stefano
  • Chemical Science, Vol. 8, Issue 9
  • DOI: 10.1039/C7SC02832F

Symmetry-Supported Magnetic Blocking at 20 K in Pentagonal Bipyramidal Dy(III) Single-Ion Magnets
journal, February 2016

  • Chen, Yan-Cong; Liu, Jun-Liang; Ungur, Liviu
  • Journal of the American Chemical Society, Vol. 138, Issue 8
  • DOI: 10.1021/jacs.5b13584

Universal Theoretical Approach to Extract Anisotropic Spin Hamiltonians
journal, October 2009

  • Maurice, Rémi; Bastardis, Roland; Graaf, Coen de
  • Journal of Chemical Theory and Computation, Vol. 5, Issue 11
  • DOI: 10.1021/ct900326e

Quantitative Estimation of Ising-Type Magnetic Anisotropy in a Family of C 3 -Symmetric Co II Complexes
journal, August 2017

  • Mondal, Amit Kumar; Jover, Jesús; Ruiz, Eliseo
  • Chemistry - A European Journal, Vol. 23, Issue 51
  • DOI: 10.1002/chem.201702108

Probing the Effects of Ligand Field and Coordination Geometry on Magnetic Anisotropy of Pentacoordinate Cobalt(II) Single-Ion Magnets
journal, May 2017


Distortion Pathways of Transition Metal Coordination Polyhedra Induced by Chelating Topology
journal, November 2015


What Controls the Sign and Magnitude of Magnetic Anisotropy in Tetrahedral Cobalt(II) Single-Ion Magnets?
journal, September 2016


High-temperature magnetic blocking and magneto-structural correlations in a series of dysprosium( iii ) metallocenium single-molecule magnets
journal, January 2018

  • Randall McClain, K.; Gould, Colin A.; Chakarawet, Khetpakorn
  • Chemical Science, Vol. 9, Issue 45
  • DOI: 10.1039/C8SC03907K

Theory of Spin–Lattice Relaxation
journal, June 1983


The role of anharmonic phonons in under-barrier spin relaxation of single molecule magnets
journal, March 2017

  • Lunghi, Alessandro; Totti, Federico; Sessoli, Roberta
  • Nature Communications, Vol. 8, Issue 1
  • DOI: 10.1038/ncomms14620

Minimal Distortion Pathways in Polyhedral Rearrangements
journal, February 2004

  • Casanova, David; Cirera, Jordi; Llunell, Miquel
  • Journal of the American Chemical Society, Vol. 126, Issue 6
  • DOI: 10.1021/ja036479n

Deciphering the origin of invariance in magnetic anisotropy in {Fe II S 4 } complexes: a theoretical perspective
journal, January 2018

  • Sarkar, Arup; Velmurugan, Gunasekaran; Rajeshkumar, Thayalan
  • Dalton Transactions, Vol. 47, Issue 30
  • DOI: 10.1039/C8DT02145G

Molecular spin qudits for quantum algorithms
journal, January 2018

  • Moreno-Pineda, Eufemio; Godfrin, Clément; Balestro, Franck
  • Chemical Society Reviews, Vol. 47, Issue 2
  • DOI: 10.1039/C5CS00933B

Determining Key Local Vibrations in the Relaxation of Molecular Spin Qubits and Single-Molecule Magnets
journal, March 2017

  • Escalera-Moreno, L.; Suaud, N.; Gaita-Ariño, A.
  • The Journal of Physical Chemistry Letters, Vol. 8, Issue 7
  • DOI: 10.1021/acs.jpclett.7b00479

Cyclotron resonance of single-valley Dirac fermions in nearly gapless HgTe quantum wells
journal, June 2014


Mercury : visualization and analysis of crystal structures
journal, May 2006

  • Macrae, Clare F.; Edgington, Paul R.; McCabe, Patrick
  • Journal of Applied Crystallography, Vol. 39, Issue 3
  • DOI: 10.1107/S002188980600731X

Quantum Tunneling of Magnetization and Related Phenomena in Molecular Materials
journal, January 2003

  • Gatteschi, Dante; Sessoli, Roberta
  • Angewandte Chemie International Edition, Vol. 42, Issue 3
  • DOI: 10.1002/anie.200390099

Optical-acoustic two-phonon relaxation in spin systems
journal, September 1979


A Pseudo-Octahedral Cobalt(II) Complex with Bispyrazolylpyridine Ligands Acting as a Zero-Field Single-Molecule Magnet with Easy Axis Anisotropy
journal, May 2018

  • Rigamonti, Luca; Bridonneau, Nathalie; Poneti, Giordano
  • Chemistry - A European Journal, Vol. 24, Issue 35
  • DOI: 10.1002/chem.201801026

Origin of slow magnetic relaxation in Kramers ions with non-uniaxial anisotropy
journal, July 2014

  • Gómez-Coca, Silvia; Urtizberea, Ainhoa; Cremades, Eduard
  • Nature Communications, Vol. 5, Issue 1
  • DOI: 10.1038/ncomms5300

Magnetic anisotropy in two- to eight-coordinated transition–metal complexes: Recent developments in molecular magnetism
journal, February 2016

  • Bar, Arun Kumar; Pichon, Céline; Sutter, Jean-Pascal
  • Coordination Chemistry Reviews, Vol. 308
  • DOI: 10.1016/j.ccr.2015.06.013

Deciphering the origin of giant magnetic anisotropy and fast quantum tunnelling in Rhenium(IV) single-molecule magnets
journal, February 2016

  • Singh, Saurabh Kumar; Rajaraman, Gopalan
  • Nature Communications, Vol. 7, Issue 1
  • DOI: 10.1038/ncomms10669