Abstract
We report experimental values for the CH stretch frequencies of the protonated fullerenes C60H+ and C70H+. Anharmonic frequency calculations at the B3LYP/6-31G level of theory, which are independent of empirical scaling factors, reproduce the experimental values to within approximately 5 cm−1. Scaling theoretical harmonic frequencies by applying factors derived for polycyclic aromatic hydrocarbons deviate significantly from the experimentally measured frequency. We attribute this deviation to the unusual hydrocarbon structure that affects the degree of anharmonicity of the CH stretch. This result allows us to propose an original, specific scaling factor of 0.9524 to correct harmonic frequencies of CH stretches of protonated fullerenes calculated at the B3LYP/6-311 + G(d,p) level of theory. The special spectral position of the protonated fullerene CH stretch bands makes it a diagnostic marker that may aid in their detection in the interstellar medium.
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