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Indian Journal of Chemistry -Section A (IJC-A) >
IJC-A Vol.49A [2010] >
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
Hydrocarbons
Benzenoids |
| 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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