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|Title:||On -electron configuration of cyclopenta-derivatives of benzenoid hydrocarbons|
|Keywords:||Theoretical chemistry;Graph theory;Electron configuration;Molecular orbitals;Hydrocarbons;Benzenoids|
|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.|
|Appears in Collections:||IJC-A Vol.49A(07) [July 2010]|
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