Astrochemically relevant fullerene cyano-derivatives: simulations of their rotational spectra, thermochemistry, and polarizability

Fullerenes and cyano-group-containing molecules are among abundant compounds of interstellar and circumstellar media. Their joint presence means their possible interactions, so cyano-derivatives of fullerenes are among candidates for detection in cosmic environments. These fullerene derivatives must be polar and detectable with rotational spectroscopy techniques. In the present study, we use reliable density-functional theory methods to compute the thermochemical parameters of the C60(CN)n, n = 1–18, formation and their key molecular parameters such as polarizability. Both heat effects and polarizability indicate stability and survivability of C60(CN)n. Due to the complexity of computational task, we focus on simulating the rotational spectra of two highly polar cyano-derivatives of C60, viz. C60(CN)2 and C60(CN)18, and provide specific diapasons of the signals and rotational constants. We consider this information useful for further detection of fullerene cyanides.