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On the Relationship. Between Localized Molecular Orbitals and Kekule Structures

Juan Carlos Paniagua ; Departament de Quimica Fisica, Facuitat de Quimica, Universitat de Barcelona, Barcelona-28, Spain
Albert Moyano ; Departament de Quimica Organica, Facuitat de Quimica, Universitat de Barcelona, Barcelona-28, Spain

Puni tekst: engleski, pdf (6 MB) str. 499-507 preuzimanja: 81* citiraj
APA 6th Edition
Paniagua, J.C. i Moyano, A. (1983). On the Relationship. Between Localized Molecular Orbitals and Kekule Structures. Croatica Chemica Acta, 56 (3), 499-507. Preuzeto s https://hrcak.srce.hr/194217
MLA 8th Edition
Paniagua, Juan Carlos i Albert Moyano. "On the Relationship. Between Localized Molecular Orbitals and Kekule Structures." Croatica Chemica Acta, vol. 56, br. 3, 1983, str. 499-507. https://hrcak.srce.hr/194217. Citirano 28.02.2021.
Chicago 17th Edition
Paniagua, Juan Carlos i Albert Moyano. "On the Relationship. Between Localized Molecular Orbitals and Kekule Structures." Croatica Chemica Acta 56, br. 3 (1983): 499-507. https://hrcak.srce.hr/194217
Harvard
Paniagua, J.C., i Moyano, A. (1983). 'On the Relationship. Between Localized Molecular Orbitals and Kekule Structures', Croatica Chemica Acta, 56(3), str. 499-507. Preuzeto s: https://hrcak.srce.hr/194217 (Datum pristupa: 28.02.2021.)
Vancouver
Paniagua JC, Moyano A. On the Relationship. Between Localized Molecular Orbitals and Kekule Structures. Croatica Chemica Acta [Internet]. 1983 [pristupljeno 28.02.2021.];56(3):499-507. Dostupno na: https://hrcak.srce.hr/194217
IEEE
J.C. Paniagua i A. Moyano, "On the Relationship. Between Localized Molecular Orbitals and Kekule Structures", Croatica Chemica Acta, vol.56, br. 3, str. 499-507, 1983. [Online]. Dostupno na: https://hrcak.srce.hr/194217. [Citirano: 28.02.2021.]

Sažetak
Localized molecular orbitals for n-systems of conjugated polycyclic
hydrocarbons have been calculated using both intrinsic and
external localization criteria relying only on molecular topology.
For benzenoid aromatic compounds the intrinsic localized molecular
orbital arrangement can always be associated to the Kekule
structure of maximal Kekule index value. However hydrocarbons
containing four-membered rings show some exceptions to this correspondence,
though the localized orbital array always corresponds
to the most important Kekule structure as predicted by the extended
Fries rule. External localization sums show a good linear correlation
with the Kekule index, though different slopes are found for
benzenoid and cyclobutadiene-containing systems. The results obtained
for the canonical valence bond structures of naphthalene
suggest that the external localization sum could be a good alternative
to the Kekule index.

Hrčak ID: 194217

URI
https://hrcak.srce.hr/194217

Posjeta: 126 *