Article ID | Journal | Published Year | Pages | File Type |
---|---|---|---|---|
5394047 | Computational and Theoretical Chemistry | 2013 | 22 Pages |
Abstract
Ring-current maps for CAl42- and CGa42- are calculated, and the origin of the ring current in these systems is discussed and compared with those in Al42- and Ga42-. Differences between the systems can be rationalised by examining the changes in molecular orbitals, caused by adding the central carbon atom. The current is mainly dominated by the response of the four electrons in the B2g and B1g orbitals and as with those of the all metal systems, the currents from the Ï-electrons are negligible, classifying these clusters as Ï aromatic, like their 'empty' analogues.
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Physical Sciences and Engineering
Chemistry
Physical and Theoretical Chemistry
Authors
Stijn Fias, Paul Geerlings, Frank De Proft,