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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.