TY - JOUR
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 - http://www.scopus.com/inward/record.url?scp=13744262633&partnerID=8YFLogxK
U2 - 10.1002/anie.200461820
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 -