Simulation and interpretation of the vibrational spectra of heterofullerenes

This paper reports on a computer simulation of the vibrational spectra of C₅₉B, C₅₉N, C₅₉BN, and C₅₉HN. The modes whose frequencies are most sensitive to carbon substitution by heteroatoms are revealed. It is shown that the new bands at 818, 839, and 845 cm⁻¹ in the experimental IR spectrum of C₅₉HN arise from changes in selection rules and by removal of degeneracies due to a reduction in the symmetry of the molecule and force field perturbation. In the Raman spectrum of C₅₉HN, the shifts of the 1460 and 491 cm⁻¹ bands to the low-frequency region by 7 and 3 cm⁻¹, respectively, relative to two A_g modes of C₆₀ are explained by the perturbation induced by the N and C(H) atoms in the force field of adjacent CC bonds not containing these atoms. Institute of Spectroscopy, Russian Academy of Sciences (Troitsk, Moscow Region). Scientific and Production Association “Complex.” Scientific and Production Association “Tekhon.” Translated fromZhurnal Strukturnoi Khimii, Vol. 39, No. 3, pp. 401–411, May–June, 1998.