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- aggregation classification "A1".
- aggregation creator B1016128.
- aggregation creator B1016129.
- aggregation creator B1016130.
- aggregation creator B1016131.
- aggregation creator person.
- aggregation date "2014".
- aggregation format "application/pdf".
- aggregation hasFormat 5782570.bibtex.
- aggregation hasFormat 5782570.csv.
- aggregation hasFormat 5782570.dc.
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- aggregation hasFormat 5782570.doc.
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- aggregation isPartOf urn:issn:1463-9076.
- aggregation language "eng".
- aggregation rights "I have transferred the copyright for this publication to the publisher".
- aggregation subject "Chemistry".
- aggregation title "The homotropenylium cation: a system with a pinched π ring current".
- aggregation abstract "The homotropenylium cation (1, C8H9+) is a key species in the discussion of homoaromaticity. Constrained optimisations around the minimum structure have been performed, varying the size of the gap spanned by the CH2-bridge and optimising all other geometrical parameters. At each bridging distance, ab initio current-density maps have been calculated and plotted using the ipsocentric approach. Analysis of the maps, including decomposition into localised orbital contributions, gives a clear indication of a global diatropic ring current passing through the gap. The change in p(pi)-p(pi) interaction, from conventional p overlap around the conjugated seven-carbon perimeter to s overlap (p(sigma)-p(sigma)) in the gap, results in a distinctive pinched topology, with two streams of current pinched down into one for part of the circuit. This ring current is diatropic and therefore the species 1 is aromatic on the magnetic criterion.".
- aggregation authorList BK1426645.
- aggregation endPage "11572".
- aggregation issue "23".
- aggregation startPage "11566".
- aggregation volume "16".
- aggregation aggregates 5782681.
- aggregation isDescribedBy 5782570.
- aggregation similarTo c4cp01075b.
- aggregation similarTo LU-5782570.