DFT Computational Rationalization of an Unusual Spin Ground State in an Mn 12  Single‐Molecule Magnet with a Low‐Symmetry Loop Structure | Zendy

FoguetAlbiol Dolos | Zendy; O'Brien Ted A. | Zendy; Wernsdorfer Wolfgang | Zendy; Moulton Brian | Zendy; Zaworotko Michael J. | Zendy; Abboud Khalil A. | Zendy; Christou George | Zendy

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DFT Computational Rationalization of an Unusual Spin Ground State in an Mn 12 Single‐Molecule Magnet with a Low‐Symmetry Loop Structure

Author(s) -

FoguetAlbiol Dolos,

O'Brien Ted A.,

Wernsdorfer Wolfgang,

Moulton Brian,

Zaworotko Michael J.,

Abboud Khalil A.,

Christou George

Publication year - 2005

Publication title -

angewandte chemie international edition

Language(s) - English

Resource type - Journals

SCImago Journal Rank - 5.831

H-Index - 550

eISSN - 1521-3773

pISSN - 1433-7851

DOI - 10.1002/anie.200461820

Subject(s) - ground state , magnet , spins , magnetism , molecule , condensed matter physics , magnetic structure , chemistry , crystallography , physics , magnetization , atomic physics , magnetic field , quantum mechanics

Loopy about magnetism : The use of N ‐methyldiethanolamine (mdaH 2 ) leads to new Mn 12 and Mn 4 single‐molecule magnets (SMMs) with S =7 and S =9 ground‐state spins, respectively. The Mn 12 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 Mn III 6 Mn II 6 species is rationalized by DFT calculations.

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