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Please use this identifier to cite or link to this item: http://dspace.library.iitb.ac.in/jspui/handle/10054/3960

Title: Molecular tailoring and prediction of strongly ferromagnetically coupled trimethylenemethane-based nitroxide diradicals
Authors: ALI, ME
ROY, AS
DATTA, SN
Keywords: transition-metal-complexes
magnetic-properties
photoelectron-spectroscopy
electronic-structure
nitronyl nitroxide
conjugated systems
ground-state
negative-ion
exchange
hydrocarbon
Issue Date: 2007
Publisher: AMER CHEMICAL SOC
Citation: JOURNAL OF PHYSICAL CHEMISTRY A, 111(25), 5523-5527
Abstract: 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.
URI: http://dx.doi.org/10.1021/jp073076r
http://dspace.library.iitb.ac.in/xmlui/handle/10054/3960
http://hdl.handle.net/10054/3960
ISSN: 1089-5639
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