DFT calculations on [6.8]cyclacenes and CpCo-capped [4.8]cyclacenes.
Two different types of cyclacenes, utilizing eight-membered and six-/four-membered rings as building blocks ([6.8](n) and CpCo-capped [4.8](n)cyclacenes), have been theoretically investigated with respect to their geometries, relative energies, and magnetic properties (aromaticity).
Esser
Birgit
B
Organisch-Chemisches Institut der Universität Heidelberg, Im Neuenheimer Feld 270, D-69120, Heidelberg, Germany.
Raskatov
Jevgenij A
JA
Gleiter
Rolf
R