ISSN:
0020-7608
Keywords:
Computational Chemistry and Molecular Modeling
;
Atomic, Molecular and Optical Physics
Source:
Wiley InterScience Backfile Collection 1832-2000
Topics:
Chemistry and Pharmacology
Notes:
The Hückel-London theory has been applied to the calculation of the “ring currents” octopole hypersusceptibilities of a series of conjugated compounds. Our calculations have been performed using fourth-order Rayleigh-Schrödinger perturbation technique. This is believed to be the first calculation of this kind. It is found that the values of “ring currents” hypersusceptibilities of fulvene and azulene are larger, in absolute magnitude, than the values corresponding, respectively, to benzene and naphthalene. It is found that, in most cases, the “ring currents” hypersusceptibilities are diamagnetic (negative values) for aromatic molecules and paramagnetic (positive values) for pseudoaromatic or antiaromatic compounds.
Additional Material:
1 Tab.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1002/qua.560180118
