VIBRATIONAL-SPECTRA AND STRUCTURE OF DIPHENYLACETILENES

The vibrational spectra of diphenylacetylene and its deuterated forms were recorded, compared and their vibrations analysed. Using the AMI s emiempirical method, the optimum geometric parameters of diphenylacety lene (tolane) and four halo-substituted were obtained, and the theoret ical infrared spectra were calculated and compared. Several vibrationa l modes, especially in the low frequency range, were established. A fe w thermodynamic parameters, net atomic charges and atomic election den sity were computed.