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A valence bond study of the sigma and pi aromatic species Al-4(2-)
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UNSPECIFIED (2004) A valence bond study of the sigma and pi aromatic species Al-4(2-). CHEMICAL PHYSICS LETTERS, 385 (3-4). pp. 198-201. doi:10.1016/j.cplett.2003.12.086
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Official URL: http://dx.doi.org/10.1016/j.cplett.2003.12.086
Abstract
Ab initio valence bond calculations were performed to assess the sigma and pi aromatic character of the all-metallic species Al-4(2-). The results show that the sigma system is composed from two independent systems (built from the radial and tangential p-orbitals), each containing two delocalised electrons, providing the conduction. The resonance energy of the sigma system is significantly higher than that of the pi system (123 vs. 40 kcal/mol), and the pi resonance energy is substantially lower than that of the pi isoelectronic; hydrocarbon C4H42+ (167 kcal/mol). (C) 2004 Elsevier B.V. All rights reserved.
| Item Type: | Journal Article | ||||
|---|---|---|---|---|---|
| Subjects: | Q Science > QD Chemistry Q Science > QC Physics |
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| Journal or Publication Title: | CHEMICAL PHYSICS LETTERS | ||||
| Publisher: | ELSEVIER SCIENCE BV | ||||
| ISSN: | 0009-2614 | ||||
| Official Date: | 9 February 2004 | ||||
| Dates: |
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| Volume: | 385 | ||||
| Number: | 3-4 | ||||
| Number of Pages: | 4 | ||||
| Page Range: | pp. 198-201 | ||||
| DOI: | 10.1016/j.cplett.2003.12.086 | ||||
| Publication Status: | Published |
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