Comparative conformational analysis of n-paracyclophanes by molecular mechanics

A molecular mechanical method developed by Boyd et al. has been used to calculate optimal geometries, vibrational frequencies, gas phase thermodynamic functions, heats of formation, and strain energies for the n-paracyclophanes for 5≤n≤10. The results for the geometry and strain energies have been compared with those obtained by Allinger et al. for the same compounds, both methods being found to yield similar degrees of agreement with available experimental data.