Izvorni znanstveni članak

https://doi.org/10.5562/cca2622

Comparisons of π-Electron Ring-Current and Bond-Current Patterns Calculated by Topological (‘HLPM’) and Ab Initio (‘Ipso-Centric’) Formalisms for Two Isomeric Conjugated Hydrocarbons, Corazulene and Cornaphthalene

T. K. Dickens ; University Chemical Laboratory, University of Cambridge, Lensfield Road, Cambridge CB2 1EW, England, United Kingdom
R. B. Mallion ; School of Physical Sciences, University of Kent, Canterbury CT2 7NH, England, United Kingdom

Sažetak

The π-electron ring-currents and bond-currents associated with the isomeric structures corazulene (1) and cornaphthalene (2) are calculated by means of the rudimentary topological Hückel–London–Pople–McWeeny (HLPM) method (which is entirely equivalent to the recently named ‘graph-theoretical CD–HL’ approach).These currents are compared with analogous quantities computed by Lillington et al. by use of the more-sophisticated ipso–centric ab initio approach. The simple HLPM method is seen to exhibit a remarkable ability to reproduce complex patterns of current in large polycyclic hydrocarbons — the successful prediction of which, ostensibly, might naïvely be expected to be the preserve only of more sophisticated, and much less intuitive, ab initio calculations. This conclusion is entirely consistent with findings from contemporary work on other structures by the present, and other, authors.

Ključne riječi

HLPM ring-currents & bond-currents; ipso-centric <i>ab initio</i> calculations; graph theory; conjugated hydrocarbons

Hrčak ID:

150525

URI

https://hrcak.srce.hr/150525

Datum izdavanja:

30.12.2015.

Posjeta: 1.733 *