DFT computational rationalization of an unusual spin ground state in an Mn12 single-molecule magnet with a low-symmetry loop structure

Dolos Foguet-Albiol; Ted A. O'Brien; Wolfgang Wernsdorfer; Brian Moulton; Michael J. Zaworotko; Khalil A. Abboud; George Christou

doi:10.1002/anie.200461820

DFT computational rationalization of an unusual spin ground state in an Mn₁₂ single-molecule magnet with a low-symmetry loop structure

Dolos Foguet-Albiol
, Ted A. O'Brien
, Wolfgang Wernsdorfer
, Brian Moulton
, Michael J. Zaworotko
, Khalil A. Abboud
, George Christou

University of Florida
Indiana University-Purdue University Indianapolis
Laboratoire Louis Néel-CNRS
University of South Florida

Research output: Contribution to journal › Article › peer-review

Abstract

Loopy about magnetism: The use of N-methyldiethanolamine (mdaH₂) leads to new Mn₁₂ and Mn₄ single-molecule magnets (SMMs) with S = 7 and S = 9 ground-state spins, respectively. The Mn₁₂ species (see structure: Mn^III green, Mn^II orange, O red, N blue, C gray) is a rare example of an SMM with a loop structure. Its unusual S = 7 ground state for an Mn₆^III-Mn₆^II species is rationalized by DFT calculations.

Original language	English
Pages (from-to)	897-901
Number of pages	5
Journal	Angewandte Chemie - International Edition
Volume	44
Issue number	6
DOIs	https://doi.org/10.1002/anie.200461820
Publication status	Published - 2 Feb 2005
Externally published	Yes

Keywords

Cluster compounds
Density functional calculations
Magnetic properties
Manganese
Single-molecule magnets

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10.1002/anie.200461820

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title = "DFT computational rationalization of an unusual spin ground state in an Mn12 single-molecule magnet with a low-symmetry loop structure",

abstract = "Loopy about magnetism: The use of N-methyldiethanolamine (mdaH2) leads to new Mn12 and Mn4 single-molecule magnets (SMMs) with S = 7 and S = 9 ground-state spins, respectively. The Mn12 species (see structure: MnIII green, MnII orange, O red, N blue, C gray) is a rare example of an SMM with a loop structure. Its unusual S = 7 ground state for an Mn6III-Mn6II species is rationalized by DFT calculations.",

keywords = "Cluster compounds, Density functional calculations, Magnetic properties, Manganese, Single-molecule magnets",

author = "Dolos Foguet-Albiol and O'Brien, \{Ted A.\} and Wolfgang Wernsdorfer and Brian Moulton and Zaworotko, \{Michael J.\} and Abboud, \{Khalil A.\} and George Christou",

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doi = "10.1002/anie.200461820",

language = "English",

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T1 - DFT computational rationalization of an unusual spin ground state in an Mn12 single-molecule magnet with a low-symmetry loop structure

AU - Foguet-Albiol, Dolos

AU - O'Brien, Ted A.

AU - Wernsdorfer, Wolfgang

AU - Moulton, Brian

AU - Zaworotko, Michael J.

AU - Abboud, Khalil A.

AU - Christou, George

PY - 2005/2/2

Y1 - 2005/2/2

N2 - Loopy about magnetism: The use of N-methyldiethanolamine (mdaH2) leads to new Mn12 and Mn4 single-molecule magnets (SMMs) with S = 7 and S = 9 ground-state spins, respectively. The Mn12 species (see structure: MnIII green, MnII orange, O red, N blue, C gray) is a rare example of an SMM with a loop structure. Its unusual S = 7 ground state for an Mn6III-Mn6II species is rationalized by DFT calculations.

AB - Loopy about magnetism: The use of N-methyldiethanolamine (mdaH2) leads to new Mn12 and Mn4 single-molecule magnets (SMMs) with S = 7 and S = 9 ground-state spins, respectively. The Mn12 species (see structure: MnIII green, MnII orange, O red, N blue, C gray) is a rare example of an SMM with a loop structure. Its unusual S = 7 ground state for an Mn6III-Mn6II species is rationalized by DFT calculations.

KW - Cluster compounds

KW - Density functional calculations

KW - Magnetic properties

KW - Manganese

KW - Single-molecule magnets

UR - https://www.scopus.com/pages/publications/13744262633

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DO - 10.1002/anie.200461820

M3 - Article

AN - SCOPUS:13744262633

SN - 1433-7851

VL - 44

SP - 897

EP - 901

JO - Angewandte Chemie - International Edition

JF - Angewandte Chemie - International Edition

IS - 6

ER -

DFT computational rationalization of an unusual spin ground state in an Mn₁₂ single-molecule magnet with a low-symmetry loop structure

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Keywords

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