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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

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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
Journal or Publication Title: CHEMICAL PHYSICS LETTERS
Publisher: ELSEVIER SCIENCE BV
ISSN: 0009-2614
Official Date: 9 February 2004
Dates:
DateEvent
9 February 2004UNSPECIFIED
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

Data sourced from Thomson Reuters' Web of Knowledge

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