DFT Calculations on Heterocyclacenes.

[摘要]：eight-membered or six-membered rings contg. divalent sulfur and nitrogen atoms were studied by theor. means with respect to their geometries and relative energies using DFT calcns. In all four cases, the authors predict thermodynamically stable macrocycles which are built from linear annelation of conjugated rings to a hoop shape.

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