화학공학소재연구정보센터
Chemical Physics Letters, Vol.407, No.4-6, 391-396, 2005
sigma-Aromaticity in H-3(+) and Li-3(+): Insights from ring-current maps
Putative sigma-aromaticity of the clusters H-3(+) and Li-3(+) is investigated by computation of ring-current maps in the ab initio ipsocentric approach. Although H-3(+) shows a marked diatropic ring-current and can be considered a aromatic on the magnetic criterion, Li-3(+) 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 Li-3(+) the diatropic HOMO-LUMO excitation is opposed by paratropic excitations to higher unoccupied orbitals; in H-3(+) this cancellation does not occur. (c) 2005 Elsevier B.V. All rights reserved.