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IJC-A Vol.49A(07) [July 2010] >

Title: On -electron configuration of cyclopenta-derivatives of benzenoid hydrocarbons
Authors: Gutman, Ivan
Đurđević, Jelena
Bašić, Dušan
Rašović, Dragana
Keywords: Theoretical chemistry
Graph theory
Electron configuration
Molecular orbitals
Issue Date: Jul-2010
Publisher: CSIR
Abstract: Within the Hückel molecular orbital model, Kekulèan benzenoid hydrocarbons have equal number of bonding and antibonding molecular orbitals, and no non-bonding molecular orbitals. In cyclopenta-derivatives of benzenoid hydrocarbons this regularity may be either preserved or violated, depending on the number and position of the five-membered rings. Some general regularities along these lines are established. In particular, the problem is completely solved in the case of prolate-rectangle-shaped benzenoids; the number of bonding molecular orbitals always exceeds the number of antibonding molecular orbitals, except if all five-membered rings lie on the same side of the benzenoid system.
Page(s): 853-860
Source:IJC-A Vol.49A(07) [July 2010]

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