Collect. Czech. Chem. Commun. 1989, 54, 18-27

Force field for in-plane vibrations of terephthalonitrile

Juan F. Arenas, Juan I. Marcos and Francisco J. Ramírez

Department of Physical Chemistry, University of Málaga, 29071 Málaga, Spain


The general quadratic force field for the in-plane vibrations of terephthalonitrile was calculated by the semi-empirical MINDO/3 method. This force field was refined to the frequencies observed experimentally for terephthalonitrile and isotopic shifts of terephthalonitrile-[15N2]. The refined frequencies reproduce the experimental data with errors less than 0.5%. The normal coordinates and the force field in internal coordinates were also calculated from the refined field.