Theoretical Study of Triafulvene, Fulvene, Heptafulvene, and Their 0- and N-Heteroanalogs

Sa？etak The geometry, electronic structure, and the aromatic stability of triafulvene, fulvene, heptafulvene, and their 0- and N-heteroanalogs have been investigated by t;he PPP-CI MO method. Energy minimization with respect to bond lengths has been carried out in order to find the optimal geometry of the studied compounds. Aromatic stability predictions are based on the topological resqnance energy, TRE, approach. Theoretical results are in very good agreement with experimental measurements