The Maximin Principle of π-Radical Packings

The Maximin Principle of π-Radical Packings

A two-term model is proposed for hydrocarbon and N-containing π-radicals which are in close contact with one another. The first term is attractive (due to partially occupied frontier π-orbitals), and the second, repulsive (due to hard-core repulsion between close-lying atoms). This model is applied...

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Veröffentlicht in:Journal of the American Chemical Society 2005-10, Vol.127 (42), p.14616-14627
Hauptverfasser: Devic, Thomas, Yuan, Min, Adams, Judy, Fredrickson, Daniel C, Lee, Stephen, Venkataraman, D
Format: Artikel
Sprache:eng
Schlagworte:
Cations - chemistry
Condensed matter: structure, mechanical and thermal properties
Crystal binding
cohesive energy
Crystalline state (including molecular motions in solids)
Crystallization
Crystallography, X-Ray
Exact sciences and technology
Free Radicals - chemistry
Hydrocarbons - chemistry
Hydrocarbons, Aromatic - chemistry
Models, Chemical
Models, Molecular
Oxidation-Reduction
Physics
Structure of solids and liquids
crystallography
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Beschreibung
Zusammenfassung:A two-term model is proposed for hydrocarbon and N-containing π-radicals which are in close contact with one another. The first term is attractive (due to partially occupied frontier π-orbitals), and the second, repulsive (due to hard-core repulsion between close-lying atoms). This model is applied to dimers where intermolecular contacts are closer than
ISSN:0002-7863
1520-5126
DOI:10.1021/ja050346f