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Ab initio studies of tetracyanoethylene-based organic magnets

✍ Scribed by Serkan Erdin

Book ID
104080950
Publisher
Elsevier Science
Year
2008
Tongue
English
Weight
229 KB
Volume
403
Category
Article
ISSN
0921-4526

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A series of six radical cations of the type (D-L-D) + was investigated at the ab initio unrestricted Hartree-Fock level. One localized and one delocalized conformation were systematically searched by full geometry optimization. At both nuclear arrangements, mostly found as being minima in the symmet