DFT calculations on heterocyclacenes.
Two different types of cyclacenes utilizing eight-membered or six-membered rings containing divalent sulfur and nitrogen atoms have been investigated by theoretical means with respect to their geometries and relative energies using DFT calculations. In all four cases, we predict thermodynamically stable macrocycles which are built from linear annelation of conjugated rings to a hoop shape.
Kornmayer
Stefan C
SC
Organisch-Chemisches Institut der Universität Heidelberg, Im Neuenheimer Feld 270, D-69120, Heidelberg, Germany.
Esser
Birgit
B
Gleiter
Rolf
R