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

Research output: Contribution to journalArticlepeer-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: 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.

Original languageEnglish
Pages (from-to)897-901
Number of pages5
JournalAngewandte Chemie - International Edition
Volume44
Issue number6
DOIs
Publication statusPublished - 2 Feb 2005
Externally publishedYes

Keywords

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

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