THE USE OF SIMULATION METHODS TO OBTAIN THE STRUCTURE AND CONFORMATION OF 10-CYANO-9,9'-BIANTHRYL BY ELECTRON-DIFFRACTION AND HIGH-RESOLUTION IMAGING

Experimental electron diffraction patterns and high-resolution images were used to determine the space group and unit cell dimensions of 10- cyano-9,9'-bianthryl. Subsequently the molecular conformation was calc ulated by semi-empirical quantum-mechanical methods. The molecule was then placed with the appropriate symmetry into the unit cell and the c onformational as well as the packing energy deduced by an iterative pr ocedure until good agreement was obtained between experiment and theor y.