Molecular tailoring and prediction of strongly ferromagnetically coupled trimethylenemethane-based nitroxide diradicals
DSpace at IIT Bombay
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Title |
Molecular tailoring and prediction of strongly ferromagnetically coupled trimethylenemethane-based nitroxide diradicals
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Creator |
ALI, ME
ROY, AS DATTA, SN |
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Subject |
transition-metal-complexes
magnetic-properties photoelectron-spectroscopy electronic-structure nitronyl nitroxide conjugated systems ground-state negative-ion exchange hydrocarbon |
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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.
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Publisher |
AMER CHEMICAL SOC
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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 |
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Type |
Article
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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 |
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Language |
en
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