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Molecular orbital studies on the spin states of nitroxide species: Bis- and trisnitroxymetaphenylene, 1,1-bisnitroxyphenylethylene, and 4,6-dimethoxy-1,3-dialkylnitroxy benzenes

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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
 
Creator TRINDLE, C
DATTA, SN
 
Subject triplet ground-state
organic-molecules
hydrocarbon
diradicals
resonance
units
 
Description 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.
 
Publisher JOHN WILEY & SONS INC
 
Date 2011-08-16T10:09:41Z
2011-12-26T12:54:53Z
2011-12-27T05:43:14Z
2011-08-16T10:09:41Z
2011-12-26T12:54:53Z
2011-12-27T05:43:14Z
1996
 
Type Article
 
Identifier INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, 57(4), 781-799
0020-7608
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
 
Language en