Abstract
A harmonic field for cubane is developed by means of the following experimental data from literature: vibrational frequencies for C8H8, sym-C8H6D2, sym-C8H2D6 and C8D8, in addition to three Coriolis constants of C8H8. As a part of this analysis a new iteration method was developed for simultaneous fitting of vibrational frequencies and first-order Coriolis constants of a threedimensional symmetry block. The force constants were used to calculate the vibrational frequencies of all the twenty existing partially deuterated cubanes, in addition to the unsubstituted (C8H8) and perdeuterated (C8D8) molecules. Also the first-order Coriolis constants, mean amplitudes of vibration and perpendicular amplitude correction coefficients for selected cubane molecules are reported
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