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Please use this identifier to cite or link to this item: http://dspace.library.iitb.ac.in/jspui/handle/10054/9467

Title: Molecular orbital studies on the spin states of nitroxide species: Bis- and trisnitroxymetaphenylene, 1,1-bisnitroxyphenylethylene, and 4,6-dimethoxy-1,3-dialkylnitroxy benzenes
Authors: TRINDLE, C
DATTA, SN
Keywords: triplet ground-state
organic-molecules
hydrocarbon
diradicals
resonance
units
Issue Date: 1996
Publisher: JOHN WILEY & SONS INC
Citation: INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, 57(4), 781-799
Abstract: We describe by approximate Mo calculation a number of species for which high spin states are either the ground state or lie very low in energy. These are models for the spin coupling in projected ferromagnetic organic materials. The theory guiding their construction is based on planar conjugated systems, while experimentally realized systems are often far from planarity. We can by appeal to steric decoupling explain the failure of the prediction that methoxy subsitution on metaphenylene-coupled nitroxides should stabilize the triplet. However, we find in general that the qualitative rules derived from discussion of planar systems are robust; drastic departures from planarity are required before they lose their value. (C) 1996 , Inc.
URI: http://dx.doi.org/10.1002/(SICI)1097-461X(1996)57:4<781::AID-QUA26>3.0.CO;2-1
http://dspace.library.iitb.ac.in/xmlui/handle/10054/9467
http://hdl.handle.net/10054/9467
ISSN: 0020-7608
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