Magnetic vibrational circular dichroism of C₆₀ in the 1430 and 1183 cm^-1 t_1u modes

Abstract

The magnetic vibrational circular dichroism spectra of C60 fullerene in solution are presented for excitation of the 1430 and 1183 cm-1 t1u-symmetry fundamental vibrations. These transitions give rise to A-term MVCD of opposite sign (A1/D0= -3.8 and 1.1 × 10-4, respectively) which are similar in magnitude to that of benzene. Using the MCD spectra for the two lowest-energy 1T1u electronic excitations of C60, the single excited-state vibronic coupling model correctly predicts the sign of one of the MVCD bands but underestimates both magnitudes. © 1992.