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A unified orbital model of delocalised and localised currents in monocycles, from annulenes to azabora-heterocycles.

Abstract:

Why are some (4n+2)pi systems aromatic, and some not? The ipsocentric approach to the calculation of the current density induced in a molecule by an external magnetic field predicts a four-electron diatropic (aromatic) ring current for (4n+2)pi carbocycles and a two-electron paratropic (antiaromatic) current for (4n)pi carbocycles. With the inclusion of an electronegativity parameter, an ipsocentric frontier-orbital model also predicts the transition from delocalised currents in carbocycles t...

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Publication status:
Published

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Publisher copy:
10.1002/chem.200400678

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Journal:
Chemistry (Weinheim an der Bergstrasse, Germany) More from this journal
Volume:
11
Issue:
4
Pages:
1257-1266
Publication date:
2005-02-01
DOI:
EISSN:
1521-3765
ISSN:
0947-6539
Language:
English
Keywords:
Pubs id:
pubs:118285
UUID:
uuid:6307eacc-0eed-4b0f-860d-fe82952f2bf8
Local pid:
pubs:118285
Source identifiers:
118285
Deposit date:
2012-12-19

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