Modification of the magnetic properties of a heterometallic wheel by inclusion of a Jahn-Teller distorted Cu(II) ion

Michael L. Baker; Stergios Piligkos; Alberto Bianchi; Stefano Carretta; David Collison; Joseph J W McDouall; Eric J L McInnes; Hannu Mutka; Grigore A. Timco; Floriana Tuna; Prabha Vadivelu; Høgni Weihe; Hans U. Güdel; Richard E P Winpenny

doi:10.1039/c1dt10547g

Modification of the magnetic properties of a heterometallic wheel by inclusion of a Jahn-Teller distorted Cu(II) ion

Michael L. Baker, Stergios Piligkos, Alberto Bianchi, Stefano Carretta, David Collison, Joseph J W McDouall, Eric J L McInnes, Hannu Mutka, Grigore A. Timco, Floriana Tuna, Prabha Vadivelu, Høgni Weihe, Hans U. Güdel, Richard E P Winpenny

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Abstract

An investigation into the physical consequences of including a Jahn-Teller distorted CuII ion within an antiferromagnetically coupled ring, [R2NH2][Cr7CuF8((O2C tBu)16)] is reported. Inelastic neutron scattering (INS) and electron paramagnetic resonance (EPR) spectroscopic data are simulated using a microscopic spin Hamiltonian, and show that the two Cr-Cu exchange interactions must be inequivalent. One Cr-Cu exchange is found to be antiferromagnetic and the other ferromagnetic. The geometry of the Jahn-Teller elongation is deduced from these results, and shows that a Jahn-Teller elongation axis must lie in the plane of the Cr7Cu wheel; the elongation is not observed by X-ray crystallography, due to positional disorder of the Cu site within the wheel. An electronic structure calculation confirms the structural distortion of the Cu site. © The Royal Society of Chemistry 2011.

Original language	English
Pages (from-to)	8533-8539
Number of pages	6
Journal	Dalton Transactions
Volume	40
Issue number	34
DOIs	https://doi.org/10.1039/c1dt10547g
Publication status	Published - 14 Sept 2011

Keywords

molecular-orbital methods
gaussian-type basis
organic-molecules
basis-sets
rings
exchange
qubits
zn

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Baker, M. L., Piligkos, S., Bianchi, A., Carretta, S., Collison, D., McDouall, J. J. W., McInnes, E. J. L., Mutka, H., Timco, G. A., Tuna, F., Vadivelu, P., Weihe, H., Güdel, H. U., & Winpenny, R. E. P. (2011). Modification of the magnetic properties of a heterometallic wheel by inclusion of a Jahn-Teller distorted Cu(II) ion. Dalton Transactions, 40(34), 8533-8539. https://doi.org/10.1039/c1dt10547g

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title = "Modification of the magnetic properties of a heterometallic wheel by inclusion of a Jahn-Teller distorted Cu(II) ion",

abstract = "An investigation into the physical consequences of including a Jahn-Teller distorted CuII ion within an antiferromagnetically coupled ring, [R2NH2][Cr7CuF8((O2C tBu)16)] is reported. Inelastic neutron scattering (INS) and electron paramagnetic resonance (EPR) spectroscopic data are simulated using a microscopic spin Hamiltonian, and show that the two Cr-Cu exchange interactions must be inequivalent. One Cr-Cu exchange is found to be antiferromagnetic and the other ferromagnetic. The geometry of the Jahn-Teller elongation is deduced from these results, and shows that a Jahn-Teller elongation axis must lie in the plane of the Cr7Cu wheel; the elongation is not observed by X-ray crystallography, due to positional disorder of the Cu site within the wheel. An electronic structure calculation confirms the structural distortion of the Cu site. {\textcopyright} The Royal Society of Chemistry 2011.",

keywords = "molecular-orbital methods, gaussian-type basis, organic-molecules, basis-sets, rings, exchange, qubits, zn",

author = "Baker, {Michael L.} and Stergios Piligkos and Alberto Bianchi and Stefano Carretta and David Collison and McDouall, {Joseph J W} and McInnes, {Eric J L} and Hannu Mutka and Timco, {Grigore A.} and Floriana Tuna and Prabha Vadivelu and H{\o}gni Weihe and G{\"u}del, {Hans U.} and Winpenny, {Richard E P}",

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doi = "10.1039/c1dt10547g",

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Baker, ML, Piligkos, S, Bianchi, A, Carretta, S, Collison, D, McDouall, JJW, McInnes, EJL, Mutka, H, Timco, GA, Tuna, F, Vadivelu, P, Weihe, H, Güdel, HU & Winpenny, REP 2011, 'Modification of the magnetic properties of a heterometallic wheel by inclusion of a Jahn-Teller distorted Cu(II) ion', Dalton Transactions, vol. 40, no. 34, pp. 8533-8539. https://doi.org/10.1039/c1dt10547g

TY - JOUR

T1 - Modification of the magnetic properties of a heterometallic wheel by inclusion of a Jahn-Teller distorted Cu(II) ion

AU - Baker, Michael L.

AU - Piligkos, Stergios

AU - Bianchi, Alberto

AU - Carretta, Stefano

AU - Collison, David

AU - McDouall, Joseph J W

AU - McInnes, Eric J L

AU - Mutka, Hannu

AU - Timco, Grigore A.

AU - Tuna, Floriana

AU - Vadivelu, Prabha

AU - Weihe, Høgni

AU - Güdel, Hans U.

AU - Winpenny, Richard E P

N1 - 807KH Times Cited:0 Cited References Count:36

PY - 2011/9/14

Y1 - 2011/9/14

N2 - An investigation into the physical consequences of including a Jahn-Teller distorted CuII ion within an antiferromagnetically coupled ring, [R2NH2][Cr7CuF8((O2C tBu)16)] is reported. Inelastic neutron scattering (INS) and electron paramagnetic resonance (EPR) spectroscopic data are simulated using a microscopic spin Hamiltonian, and show that the two Cr-Cu exchange interactions must be inequivalent. One Cr-Cu exchange is found to be antiferromagnetic and the other ferromagnetic. The geometry of the Jahn-Teller elongation is deduced from these results, and shows that a Jahn-Teller elongation axis must lie in the plane of the Cr7Cu wheel; the elongation is not observed by X-ray crystallography, due to positional disorder of the Cu site within the wheel. An electronic structure calculation confirms the structural distortion of the Cu site. © The Royal Society of Chemistry 2011.

AB - An investigation into the physical consequences of including a Jahn-Teller distorted CuII ion within an antiferromagnetically coupled ring, [R2NH2][Cr7CuF8((O2C tBu)16)] is reported. Inelastic neutron scattering (INS) and electron paramagnetic resonance (EPR) spectroscopic data are simulated using a microscopic spin Hamiltonian, and show that the two Cr-Cu exchange interactions must be inequivalent. One Cr-Cu exchange is found to be antiferromagnetic and the other ferromagnetic. The geometry of the Jahn-Teller elongation is deduced from these results, and shows that a Jahn-Teller elongation axis must lie in the plane of the Cr7Cu wheel; the elongation is not observed by X-ray crystallography, due to positional disorder of the Cu site within the wheel. An electronic structure calculation confirms the structural distortion of the Cu site. © The Royal Society of Chemistry 2011.

KW - molecular-orbital methods

KW - gaussian-type basis

KW - organic-molecules

KW - basis-sets

KW - rings

KW - exchange

KW - qubits

KW - zn

U2 - 10.1039/c1dt10547g

DO - 10.1039/c1dt10547g

M3 - Article

SN - 1477-9226

VL - 40

SP - 8533

EP - 8539

JO - Dalton Transactions

JF - Dalton Transactions

IS - 34

ER -

Modification of the magnetic properties of a heterometallic wheel by inclusion of a Jahn-Teller distorted Cu(II) ion

Abstract

Keywords

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