Article ID Journal Published Year Pages File Type
5394047 Computational and Theoretical Chemistry 2013 22 Pages PDF
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 π-electrons are negligible, classifying these clusters as σ aromatic, like their 'empty' analogues.
Related Topics
Physical Sciences and Engineering Chemistry Physical and Theoretical Chemistry
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