MINDO/3-FORCES Study On Some Monosubstituted Triafulvalenes. Vibrational Spectra

Abstract

The (3N-6) fundamental vibration frequencies along with their IR absorption intensities for the X-monosubstituted triafulvalene molecules , where X is H , CN, OH , NO2, NH2, CH3, and cyclopropyl , were evaluated theoretically by calculation based on the Semi- empirical MINDO/3-FORCES MO model. The assignments for each one of all of these vibrations was also, carried out. Also, a correlation of the vibration frequency values of some fundamental vibration modes , in the studied X-mono substituted triafulvalene molecules, was found.