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Cyclopent[b,c]acenaphthylene: An elusive isomer of pyracylene with the ring currents of an annelated pentalene
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UNSPECIFIED. (2004) Cyclopent[b,c]acenaphthylene: An elusive isomer of pyracylene with the ring currents of an annelated pentalene. PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 6 (9). pp. 2033-2039. ISSN 1463-9076
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Official URL: http://dx.doi.org/10.1039/b402151g
Abstract
Ab initio ipsocentric current-density mapping techniques are used to visualise the current density induced by a perpendicular magnetic field in the still unknown cyclopent[b,c]acenaphthylene (1). The pi system divides into distinct, but contiguous, paratropic and diatropic regions, both supporting extended ring currents, the two currents running together along the pentagon-hexagon border. On the usual magnetic definition, cyclopent[b,c]acenaphthylene (1) is therefore part aromatic and part antiaromatic. Orbital analysis attributes the ring-current magnetic response of 1 to its eight most energetic pi electrons. It is concluded that cyclopent[b,c]acenaphthylene (1) constitutes an 'annelated pentedene'. This is supported by the computed H-1 NMR chemical shifts of 1; they are all positioned upfield with respect to naphthalene (3).
| Item Type: | Journal Article |
|---|---|
| Subjects: | Q Science > QD Chemistry Q Science > QC Physics |
| Journal or Publication Title: | PHYSICAL CHEMISTRY CHEMICAL PHYSICS |
| Publisher: | ROYAL SOC CHEMISTRY |
| ISSN: | 1463-9076 |
| Date: | 7 May 2004 |
| Volume: | 6 |
| Number: | 9 |
| Number of Pages: | 7 |
| Page Range: | pp. 2033-2039 |
| Identification Number: | 10.1039/b402151g |
| Publication Status: | Published |
| URI: | http://wrap.warwick.ac.uk/id/eprint/8342 |
Data sourced from Thomson Reuters' Web of Knowledge
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