EPR spectroscopy of a family of CrIII7MII (M = Cd, Zn, Mn, Ni) "wheels": Studies of isostructural compounds with different spin ground states

Stergios Piligkos; Høgni Weihe; Eckhard Bill; Frank Neese; Hassane El Mkami; Graham M. Smith; David Collison; Gopalan Rajaraman; Grigore A. Timco; Richard E P Winpenny; Eric J L McInnes

doi:10.1002/chem.200801895

EPR spectroscopy of a family of CrIII7MII (M = Cd, Zn, Mn, Ni) "wheels": Studies of isostructural compounds with different spin ground states

Stergios Piligkos, Høgni Weihe, Eckhard Bill, Frank Neese, Hassane El Mkami, Graham M. Smith, David Collison, Gopalan Rajaraman, Grigore A. Timco, Richard E P Winpenny, Eric J L McInnes

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Abstract

We present highly resolved multifrequency (X-, K-, Q- and Wband) continous wave EPR spectra of the heterooctametalic "wheels", [(CH 3)2NH2][CrIII7M IIF8((CH3)3CCOO)16], hereafter Cr7M, where M = Cd, Zn, Mn, and Ni. These experimental spectra provide rare examples of high nuclearity polymetallic systems where detailed information on the spin-Hamiltonian parameters of the ground and excited spin states is observed. We interpret the EPR spectra by use of restricted size effective sub-spaces obtained by the rigorous solution of spin-Hamiltonians of dimension up to 105 by use of the Davidson algorithm. We show that transferability of spin-Hamiltonian parameters across complexes of the Cr7M family is possible and that the spin-Hamiltonian parameters of Cr7M do not have sharply defined values, but are rather distributed around a mean value. © 2009 Wiley-VCH Verlag GmbH & Co. KGaA.

Original language	English
Pages (from-to)	3152-3167
Number of pages	15
Journal	Chemistry - A European Journal
Volume	15
Issue number	13
DOIs	https://doi.org/10.1002/chem.200801895
Publication status	Published - 16 Mar 2009

Keywords

Davidson algorithm
Effective subspaces
EPR spectroscopy
Heterometallic wheels
S-mixing

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Piligkos, S., Weihe, H., Bill, E., Neese, F., El Mkami, H., Smith, G. M., Collison, D., Rajaraman, G., Timco, G. A., Winpenny, R. E. P., & McInnes, E. J. L. (2009). EPR spectroscopy of a family of CrIII7MII (M = Cd, Zn, Mn, Ni) "wheels": Studies of isostructural compounds with different spin ground states. Chemistry - A European Journal, 15(13), 3152-3167. https://doi.org/10.1002/chem.200801895

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title = "EPR spectroscopy of a family of CrIII7MII (M = Cd, Zn, Mn, Ni) {"}wheels{"}: Studies of isostructural compounds with different spin ground states",

abstract = "We present highly resolved multifrequency (X-, K-, Q- and Wband) continous wave EPR spectra of the heterooctametalic {"}wheels{"}, [(CH 3)2NH2][CrIII7M IIF8((CH3)3CCOO)16], hereafter Cr7M, where M = Cd, Zn, Mn, and Ni. These experimental spectra provide rare examples of high nuclearity polymetallic systems where detailed information on the spin-Hamiltonian parameters of the ground and excited spin states is observed. We interpret the EPR spectra by use of restricted size effective sub-spaces obtained by the rigorous solution of spin-Hamiltonians of dimension up to 105 by use of the Davidson algorithm. We show that transferability of spin-Hamiltonian parameters across complexes of the Cr7M family is possible and that the spin-Hamiltonian parameters of Cr7M do not have sharply defined values, but are rather distributed around a mean value. {\textcopyright} 2009 Wiley-VCH Verlag GmbH & Co. KGaA.",

keywords = "Davidson algorithm, Effective subspaces, EPR spectroscopy, Heterometallic wheels, S-mixing",

author = "Stergios Piligkos and H{\o}gni Weihe and Eckhard Bill and Frank Neese and {El Mkami}, Hassane and Smith, {Graham M.} and David Collison and Gopalan Rajaraman and Timco, {Grigore A.} and Winpenny, {Richard E P} and McInnes, {Eric J L}",

year = "2009",

month = mar,

day = "16",

doi = "10.1002/chem.200801895",

language = "English",

volume = "15",

pages = "3152--3167",

journal = "Chemistry - A European Journal",

issn = "0947-6539",

publisher = "John Wiley & Sons Ltd",

number = "13",

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Piligkos, S, Weihe, H, Bill, E, Neese, F, El Mkami, H, Smith, GM, Collison, D, Rajaraman, G, Timco, GA, Winpenny, REP & McInnes, EJL 2009, 'EPR spectroscopy of a family of CrIII7MII (M = Cd, Zn, Mn, Ni) "wheels": Studies of isostructural compounds with different spin ground states', Chemistry - A European Journal, vol. 15, no. 13, pp. 3152-3167. https://doi.org/10.1002/chem.200801895

TY - JOUR

T1 - EPR spectroscopy of a family of CrIII7MII (M = Cd, Zn, Mn, Ni) "wheels": Studies of isostructural compounds with different spin ground states

AU - Piligkos, Stergios

AU - Weihe, Høgni

AU - Bill, Eckhard

AU - Neese, Frank

AU - El Mkami, Hassane

AU - Smith, Graham M.

AU - Collison, David

AU - Rajaraman, Gopalan

AU - Timco, Grigore A.

AU - Winpenny, Richard E P

AU - McInnes, Eric J L

PY - 2009/3/16

Y1 - 2009/3/16

N2 - We present highly resolved multifrequency (X-, K-, Q- and Wband) continous wave EPR spectra of the heterooctametalic "wheels", [(CH 3)2NH2][CrIII7M IIF8((CH3)3CCOO)16], hereafter Cr7M, where M = Cd, Zn, Mn, and Ni. These experimental spectra provide rare examples of high nuclearity polymetallic systems where detailed information on the spin-Hamiltonian parameters of the ground and excited spin states is observed. We interpret the EPR spectra by use of restricted size effective sub-spaces obtained by the rigorous solution of spin-Hamiltonians of dimension up to 105 by use of the Davidson algorithm. We show that transferability of spin-Hamiltonian parameters across complexes of the Cr7M family is possible and that the spin-Hamiltonian parameters of Cr7M do not have sharply defined values, but are rather distributed around a mean value. © 2009 Wiley-VCH Verlag GmbH & Co. KGaA.

AB - We present highly resolved multifrequency (X-, K-, Q- and Wband) continous wave EPR spectra of the heterooctametalic "wheels", [(CH 3)2NH2][CrIII7M IIF8((CH3)3CCOO)16], hereafter Cr7M, where M = Cd, Zn, Mn, and Ni. These experimental spectra provide rare examples of high nuclearity polymetallic systems where detailed information on the spin-Hamiltonian parameters of the ground and excited spin states is observed. We interpret the EPR spectra by use of restricted size effective sub-spaces obtained by the rigorous solution of spin-Hamiltonians of dimension up to 105 by use of the Davidson algorithm. We show that transferability of spin-Hamiltonian parameters across complexes of the Cr7M family is possible and that the spin-Hamiltonian parameters of Cr7M do not have sharply defined values, but are rather distributed around a mean value. © 2009 Wiley-VCH Verlag GmbH & Co. KGaA.

KW - Davidson algorithm

KW - Effective subspaces

KW - EPR spectroscopy

KW - Heterometallic wheels

KW - S-mixing

U2 - 10.1002/chem.200801895

DO - 10.1002/chem.200801895

M3 - Article

SN - 0947-6539

VL - 15

SP - 3152

EP - 3167

JO - Chemistry - A European Journal

JF - Chemistry - A European Journal

IS - 13

ER -

EPR spectroscopy of a family of CrIII7MII (M = Cd, Zn, Mn, Ni) "wheels": Studies of isostructural compounds with different spin ground states

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Keywords

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