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Molecular tailoring and prediction of strongly ferromagnetically coupled trimethylenemethane-based nitroxide diradicals

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Title Molecular tailoring and prediction of strongly ferromagnetically coupled trimethylenemethane-based nitroxide diradicals
 
Creator ALI, ME
ROY, AS
DATTA, SN
 
Subject transition-metal-complexes
magnetic-properties
photoelectron-spectroscopy
electronic-structure
nitronyl nitroxide
conjugated systems
ground-state
negative-ion
exchange
hydrocarbon
 
Description We have investigated the magnetic properties of four recently synthesized stable TMM-type nitroxide diradicals. Four new diradicals are proposed by tailoring one of the species in such a way that both conjugation and planarity increase. As a remarkable consequence, the intramolecular ferromagnetic exchange interaction was found to be quite high in the proposed radicals. The calculated coupling constants were in the range of +102 to +140 cm(-1). The MO and spin density analysis are provided to interpret the exchange interactions. We observed the existence of intramolecular pi-pi-interactions for the species 2. This slightly increased the J value by shortening the length of the spacer between the two spin sources.
 
Publisher AMER CHEMICAL SOC
 
Date 2011-07-14T13:02:04Z
2011-12-26T12:48:23Z
2011-12-27T05:36:07Z
2011-07-14T13:02:04Z
2011-12-26T12:48:23Z
2011-12-27T05:36:07Z
2007
 
Type Article
 
Identifier JOURNAL OF PHYSICAL CHEMISTRY A, 111(25), 5523-5527
1089-5639
http://dx.doi.org/10.1021/jp073076r
http://dspace.library.iitb.ac.in/xmlui/handle/10054/3960
http://hdl.handle.net/10054/3960
 
Language en