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Digitale Medien

Stability and reactivities based on moment analysis (1989)

Jiang, Y. ; Zhang, H.

Springer

Theoretical chemistry accounts 75 (1989), S. 279-297

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ISSN: 1432-2234

Schlagwort(e): Hückel theory ; Moments ; Molecular topology ; Aromaticity ; Reactivity

Quelle: Springer Online Journal Archives 1860-2000

Thema: Chemie und Pharmazie

Notizen: Abstract The truncated expansion of a function ¦x¦ is used to obtain the total Hückel π-electron energy partitioned into various sums, in terms of moments as well as molecular fragments. The additivity is in general satisfactory for acyclic and cyclic systems, which exhibit a regularity called the generalized Hückel rule which indicates whether a fragment plays the role of stabilization or of destabilization. A unified treatment based on the energy partitioning is proposed for rationalizing aromaticity, reactivities and bond lengths of conjugated hydrocarbons. The relationships between molecular properties and topology can be deduced from inspecting, enumerating or summing the relative contributions of various fragments.

Materialart: Digitale Medien

URL: http://dx.doi.org/10.1007/BF00533194

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