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Ab initio study of small organic azides

✍ Scribed by Š. Sklenák; A. Gatial; S. Biskupič


Book ID
114142209
Publisher
Elsevier Science
Year
1997
Tongue
English
Weight
1023 KB
Volume
397
Category
Article
ISSN
0166-1280

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Ab initio study of organic mixed valency
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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