Quantum chemical investigation of monostanna[n]cyclacenes

Abstract

Semiempirical molecular orbital treatment at the level of PM3 type calculations has been performed on the Huckel-type monostannacyclacenes having tin atom at the fusion and periposition of arenoid rings. The effect of tin substitution is found to be moderately destabilizing, but it becomes less pronounced in larger systems. The heats of formation values of fusion- and peri-type monostannacyclacenes, in some cases, are more endothermic and, in some cases, less endothermic as compared to the cyclacenes having the same n (the number of arenoid rings) value. The frontier molecular orbital energies, cryptoannulenic effects, geometries, and dipole moments of these structures have also been examined.