Design of annulene-within-an-annulene systems by the altanisation approach. A study of altan-[n]annulenes
Matteo Piccardo, Alessandro Soncini, Patrick W Fowler, Guglielmo Monaco, Riccardo Zanasi
Physical Chemistry Chemical Physics | ROYAL SOC CHEMISTRY | Published : 2020
The altanisation strategy, devised to design molecules with large and paratropic perimeter circulations, is applied to the family of [n]annulenes to give, altan-[n]annulenes, i.e. [n,5]coronenes. Analytical expressions are obtained for the eigenvalues of the Hückel Hamiltonian for altan-[n]annulenes, and used in conjunction with selection rules derived from the ipsocentric approach to predict patterns of global ring current in these systems. Density-functional calculations performed on seven altan-[n]annulenes, three neutral and four charged, give current-density maps in essential agreement with the predictions obtained at the unperturbed Hückel level. All but one of the systems show pattern..View full abstract
Awarded by Australian Research Council
Financial support from MIUR is gratefully acknowledged. AS acknowledges support from an Australian Research Council Discovery Project Grant DP170100034.