Current-density maps have been computed at the spin-unrestricted ipsocentric UHF-CTOCD-DZ/6-31G*//UB3LYP/6-31G* level for singlet, triplet and quintet states of C16 and give a direct visualisation of the double character of the aromaticity in these systems. A qualitative interpretation, based on combining symmetry/spin selection rules for the Frontier orbitals with a nested version of the simple Frost-Musulin mnemonic diagram, accounts for the main features of the maps. The notion of double aromaticity, Baird's electron-counting rule and the annulene analogy are all shown to extend to open-shell systems. © 2009 Elsevier B.V. All rights reserved.
Double aromaticity and ring currents in open-shell systems
Soncini A.
2009
Abstract
Current-density maps have been computed at the spin-unrestricted ipsocentric UHF-CTOCD-DZ/6-31G*//UB3LYP/6-31G* level for singlet, triplet and quintet states of C16 and give a direct visualisation of the double character of the aromaticity in these systems. A qualitative interpretation, based on combining symmetry/spin selection rules for the Frontier orbitals with a nested version of the simple Frost-Musulin mnemonic diagram, accounts for the main features of the maps. The notion of double aromaticity, Baird's electron-counting rule and the annulene analogy are all shown to extend to open-shell systems. © 2009 Elsevier B.V. All rights reserved.Pubblicazioni consigliate
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