Zero-Field Splitting Parameters D of Macrocyclic Systems*
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چکیده
The triplet zero-field splitting parameters D of [4n]and [4n + 2]-annulenes are calculated within a n-model. The dependence of D on n and the degree of bond lengths alternation is compared with that of ground state properties like magnetic ring currents. Furthermore it is shown that corannulenes which consist of two concentric perimeters with connecting radial bonds cannot be regarded as macrocyclic annulenoid systems in the triplet state.
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تاریخ انتشار 2018