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Is a radical bridge a route to strong exchange interactions in lanthanide complexes? A computational examination

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Title Is a radical bridge a route to strong exchange interactions in lanthanide complexes? A computational examination
 
Creator RAJESHKUMAR, T
RAJARAMAN, G
 
Subject SINGLE-MOLECULE MAGNET
HEXADENTATE SCHIFF-BASES
NITROXIDE FREE-RADICALS
GADOLINIUM(III) COMPLEXES
DINITROGEN REDUCTION
GD
MAGNETIZATION
CLUSTERS
DY
LN
 
Description The origin of very strong antiferromagnetic exchange in N-2(3-) bridged complex, [{[(Me3Si)(2)N](2)Gd(THF)}(2)(mu-eta(2):eta(2)-N-2)](-) (1) has been probed using density functional theory (DFT) combined with molecular orbital (MO) and natural bond orbital (NBO) analysis. The analysis helps us to propose a generic mechanism of coupling for a {2p-4f} class of compounds.
 
Publisher ROYAL SOC CHEMISTRY
 
Date 2014-10-15T12:19:46Z
2014-10-15T12:19:46Z
2012
 
Type Article
 
Identifier CHEMICAL COMMUNICATIONS, 48(63)7856-7858
http://dx.doi.org/10.1039/c2cc33483f
http://dspace.library.iitb.ac.in/jspui/handle/100/14888
 
Language en