Energetics of C8B8N8, N12B12, and C24 Macrocycles and Two [4]Catenanes

Polyynes are alternations of single and triple bonds between carbon atoms, while cumulenes successions double bonds. Since the bond is strongest two recent preoccupations included synthesizing condensing cyclic polyynes their clusters. Density functional theory calculations predicted stable monocyclic rings formation for a number C atoms equal to or higher than 16. Alternative series Carbon Boron Nitrogen. Large (such as those 24 atoms) can be crossed thus small clusters formed. Patterns three crosses seem further stabilize atomic ensemble. Clusters 4C24 4B12N12 (96 well 4C26 (104 have been designed, conformation has studied here.