| Article ID | Journal | Published Year | Pages | File Type |
|---|---|---|---|---|
| 9578213 | Chemical Physics Letters | 2005 | 6 Pages |
Abstract
Putative Ï-aromaticity of the clusters H3+andLi3+ is investigated by computation of ring-current maps in the ab initio ipsocentric approach. Although H3+ shows a marked diatropic ring-current and can be considered Ï aromatic on the magnetic criterion, Li3+ shows no global current and is non-aromatic on this criterion, in spite of its electron count and negative NICS value. The difference in magnetic response is interpreted in terms of orbital energies using the ipsocentric model: in Li3+ the diatropic HOMO-LUMO excitation is opposed by paratropic excitations to higher unoccupied orbitals; in H3+ this cancellation does not occur.
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Authors
Remco W.A. Havenith, Frank De Proft, Patrick W. Fowler, Paul Geerlings,