CONFORMATION OF SIMPLE AROMATIC-MOLECULES

The conformation of five aromatic molecules were calculated using the atom-atom potentials method. The deformations of valency angles were n ot considered, and the conformations of some molecules were determined solely by the minimum interaction energy between non-bounded pairs of atoms. In case of molecules having pi-bonds, the geometry of the isol ated molecule was determined by the balance between the pi-electron an d the non-bonded energies. A comparison is made between the structure of molecules in the crystal form and the structure of the free molecul es determined by conformational analysis. For terphenyl molecule which has different structures in the different phases, a calculation of th e structure of molecule in crystal from was done theoretically using l attice energy minimization. Good agreement was found between structure s obtained theoretically and experimentally.