Magnetic exchange in [Mn2(μ-O)3(tmtacn)2]2+: Metal-metal bonding or superexchange?

Christopher D. Delfs; Robert Stranger

doi:10.1021/ic990790h

Magnetic exchange in [Mn₂(μ-O)₃(tmtacn)₂]²⁺: Metal-metal bonding or superexchange?

Christopher D. Delfs^*, Robert Stranger

^*Corresponding author for this work

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

19 Citations (Scopus)

Abstract

A computational study of the tris-μ-oxo-bridged manganese dimer [Mn₂(μ-O)₃(NH₃)₆]²⁺ as a model for [Mn₂(μ-O)₃(tmtacn)₂]²⁺ (tmtacn = N',N'',N'''-trimethyl-1,4,7-triazacyclononane) has been undertaken to investigate the magnetic coupling in this complex. Although the complex has a very short Mn-Mn distance, 2.3 Å, and a large antiferromagnetic exchange constant, 2J(ab) = -780 cm^-1, the calculations reveal that the magnetic coupling is dominated by superexchange via the μ-oxo bridges and that direct Mn-Mn interaction is small.

Original language	English
Pages (from-to)	491-495
Number of pages	5
Journal	Inorganic Chemistry
Volume	39
Issue number	3
DOIs	https://doi.org/10.1021/ic990790h
Publication status	Published - 7 Feb 2000

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title = "Magnetic exchange in [Mn2(μ-O)3(tmtacn)2]2+: Metal-metal bonding or superexchange?",

abstract = "A computational study of the tris-μ-oxo-bridged manganese dimer [Mn2(μ-O)3(NH3)6]2+ as a model for [Mn2(μ-O)3(tmtacn)2]2+ (tmtacn = N',N'',N'''-trimethyl-1,4,7-triazacyclononane) has been undertaken to investigate the magnetic coupling in this complex. Although the complex has a very short Mn-Mn distance, 2.3 {\AA}, and a large antiferromagnetic exchange constant, 2J(ab) = -780 cm-1, the calculations reveal that the magnetic coupling is dominated by superexchange via the μ-oxo bridges and that direct Mn-Mn interaction is small.",

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AU - Stranger, Robert

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Y1 - 2000/2/7

N2 - A computational study of the tris-μ-oxo-bridged manganese dimer [Mn2(μ-O)3(NH3)6]2+ as a model for [Mn2(μ-O)3(tmtacn)2]2+ (tmtacn = N',N'',N'''-trimethyl-1,4,7-triazacyclononane) has been undertaken to investigate the magnetic coupling in this complex. Although the complex has a very short Mn-Mn distance, 2.3 Å, and a large antiferromagnetic exchange constant, 2J(ab) = -780 cm-1, the calculations reveal that the magnetic coupling is dominated by superexchange via the μ-oxo bridges and that direct Mn-Mn interaction is small.

AB - A computational study of the tris-μ-oxo-bridged manganese dimer [Mn2(μ-O)3(NH3)6]2+ as a model for [Mn2(μ-O)3(tmtacn)2]2+ (tmtacn = N',N'',N'''-trimethyl-1,4,7-triazacyclononane) has been undertaken to investigate the magnetic coupling in this complex. Although the complex has a very short Mn-Mn distance, 2.3 Å, and a large antiferromagnetic exchange constant, 2J(ab) = -780 cm-1, the calculations reveal that the magnetic coupling is dominated by superexchange via the μ-oxo bridges and that direct Mn-Mn interaction is small.

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Magnetic exchange in [Mn₂(μ-O)₃(tmtacn)₂]²⁺: Metal-metal bonding or superexchange?

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