Structural Studies on Polyaza[n]paracyclophanes. A Molecular Mechanics and Crystallographic Study

1997

Abstract Structural analysis of polyaza[n]paracyclophanes 1-5 has been carried out by the use of molecular mechanics and other techniques. NMR data and molecular mechanics calculations show that conformations in which the polyamine chain is arching above the aromatic ring are prevalent in solution. The crystal structure of triprotonated durene derivative 2b agrees with those studies. Crystals of 3H+.2b are triclinic, space group P1, with a = 11.758(4) A, b = 13.870(5) A, c = 17.181(3) A, α = 96.66(2)°, β = 106.02(2)°, γ = 104.87(3)°, Z = 4, R1 = 0.072, wR2 = 0.18. Three different conformations are present in the crystal. Good agreement between the crystal structures and calculated conformat…